Agnieszka Niemczynowicz, Iwona Budziak, Sławomir Kulesza, Andrzej Górecki, Marcin Makowski, Dariusz Karcz, Karolina Starzak, Bożena Gładyszewska, Janusz Podleśny, Agnieszka I. Piotrowicz-Cieślak, Arkadiusz Matwijczuk and Danilo Roccatano

PLoS ONE, 2020, 15, e0229149
DOI: 10.1371/journal.pone.0229149

An analogy study on ESIPT reaction for 3BHC sensor between polar DMF and nonpolar toluene

Dapeng Yang, Min Jia, Jingyuan Wu, Xiaoyan Song and Qiaoli Zhang

Can. J. Chem., 2017, 95, 1303
DOI: 10.1139/cjc-2017-0463

Size effect of water cluster on the excited-state proton transfer in aqueous solvent

Yu-Hui Liu and Tian-Shu Chu

Chemical Physics Letters, 2011, 505, 117
DOI: 10.1016/j.cplett.2011.02.034

A novel benzotriazole derivate with Twisted intramolecular charge transfer and Aggregation Induced emission features for proton determination

Shaoheng Li, Na Shi, Mingyu Zhang, Zhaokang Chen, Daichuan Xia, Qingchuan Zheng, Guodong Feng and Zhiguang Song

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2022, 269, 120780
DOI: 10.1016/j.saa.2021.120780

Theoretical study of the ground and excited states of 1-methylamideanthraquinone and its complex with fluoride anion

Bing-Qiang Wang, Xiao-Fen Yin, Yan-Yun Dong and Cai-Yun Zhang

J. Theor. Comput. Chem., 2016, 15, 1650033
DOI: 10.1142/S0219633616500334

The investigation of excited state proton transfer mechanism in water-bridged 7-azaindole

Yong-Jia Zhang, Jin-Feng Zhao and Yong-Qing Li

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2016, 153, 147
DOI: 10.1016/j.saa.2015.08.028

Influence of intermolecular hydrogen bonding and solvent effects on the excited-state properties of a photoactive yellow protein chromophore compound

Dapeng Yang, Feng Zhao, Rui Zheng and Jian Lv

Journal of Alloys and Compounds, 2016, 659, 82
DOI: 10.1016/j.jallcom.2015.11.039

Exploring excited state hydrogen bonding interactions and proton transfer mechanism for 2,2′-(thiazolo[5,4-d]thiazole-2,5-diyl)bis(4-tert-butylphenol)

Dapeng Yang, Guang Yang, Min Jia, Xiaoyan Song and Qiaoli Zhang

Journal of Luminescence, 2018, 203, 35
DOI: 10.1016/j.jlumin.2018.06.027

Excited state intramolecular proton transfer (ESIPT) luminescence mechanism for 4-N,N-diethylamino-3-hydroxyflavone in propylene carbonate, acetonitrile and the mixed solvents

Yan Chen, Yongzhe Piao, Xia Feng, Xi Yu, Xiaoning Jin and Guangjiu Zhao

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2020, 224, 117416
DOI: 10.1016/j.saa.2019.117416

A TDDFT study on the singlet and triplet excited-state hydrogen bonding and proton transfer of 10-hydroxybenzo[h]quinoline (HBQ) and 7,9-diiodo-10-hydroxybenzo[h]quinoline (DIHBQ)

Xiaohong Zhao and Maodu Chen

Chemical Physics Letters, 2011, 512, 35
DOI: 10.1016/j.cplett.2011.07.003

Anion Sensing by Novel Triarylboranes Containing Boraanthracene: DFT Functional Assessment, Selective Interactions, and Mechanism Demonstration

Haamid Rasool Bhat, Parth Sarthi Sen Gupta, Satyaranjan Biswal and Malay Kumar Rana

ACS Omega, 2019, 4, 4505
DOI: 10.1021/acsomega.8b03237

Ultrafast nonadiabatic mechanism of plant sunscreens biflavonoids with two excited-state intramolecular proton transfer structures

Mengqi Wang, Zibo Wu, Feixiang Ji, Chao Wang and Guangjiu Zhao

Journal of Luminescence, 2022, 246, 118816
DOI: 10.1016/j.jlumin.2022.118816

Determinant of ESIPT Mechanism by the Structure Designed for Symmetrical and Unsymmetrical Molecules

Hao Dong, Jinfeng Zhao, Huan Yang and Yujun Zheng

ACS Appl. Bio Mater., 2019, 2, 3622
DOI: 10.1021/acsabm.9b00477

Excited state intramolecular proton transfer (ESIPT) of 6-amino-2-(2′-hydroxyphenyl)benzoxazole in dichloromethane and methanol: A TD-DFT quantum chemical study

Chaozheng Li, Chi Ma, Donglin Li and Yufang Liu

Journal of Luminescence, 2016, 172, 29
DOI: 10.1016/j.jlumin.2015.11.026

Theoretical investigation about the excited‐state proton transfer mechanism for a novel dihydorgen bond system

Lifei Wang, Yan Wang, Juan Zhao and Jinfeng Zhao

J of Physical Organic Chem, 2019, 32
DOI: 10.1002/poc.3954

Role of intramolecular hydrogen bonding in the excited-state intramolecular double proton transfer (ESIDPT) of calix[4]arene: A TDDFT study

Se Wang, Zhuang Wang and Ce Hao

Open Physics, 2016, 14, 602
DOI: 10.1515/phys-2016-0067

Elucidating photolysis mechanisms of ketamine by quantum chemical calculations

Yifan Shen, Shuwen Wang, Se Wang and Ce Hao

Computational and Theoretical Chemistry, 2022, 1216, 113845
DOI: 10.1016/j.comptc.2022.113845

A time‐dependent density functional theory study on the excited state behavior of a novel T2(OH)B molecule

Min Jia, Xiaoyan Song, Xiaohui Yang and Dapeng Yang

J Chinese Chemical Soc, 2020, 67, 54
DOI: 10.1002/jccs.201900140

Effects of excited-state structures and properties on photochemical degradation of polybrominated diphenyl ethers: A TDDFT study

Se Wang, Ce Hao, Zhanxian Gao, Jingwen Chen and Jieshan Qiu

Chemosphere, 2012, 88, 33
DOI: 10.1016/j.chemosphere.2012.02.043

Redirecting of Charge Transfer Enables the Control of the Photoactivity of Terarylenes

Vladimir B. Kharitonov, Ekaterina S. Sergeeva, Eric Koffi Kouame, Yulia V. Nelyubina, Igor A. Ushakov, Dmitry A. Loginov and Andrey G. Lvov

Org. Lett., 2022, 24, 7538
DOI: 10.1021/acs.orglett.2c02825

Solvent effect on the excited-state intramolecular double proton transfer of 1,3-bis(2-pyridylimino)-4,7-dihydroxyisoindole

Xiumin Liu, Yi Wang, Yuxi Wang, Yaping Tao, Xu Fei, Jing Tian and Yingmin Hou

Photochem Photobiol Sci, 2021, 20, 1183
DOI: 10.1007/s43630-021-00091-1

Exploring the excited state behavior for 2-(phenyl)imidazo[4,5-c]pyridine in methanol solvent

Dapeng Yang, Min Jia, Jingyuan Wu and Xiaoyan Song

Sci Rep, 2017, 7
DOI: 10.1038/s41598-017-12146-4

Rapid determination of amylopectin content in starch using molecular rotor fluorescent probes

Yuanyuan Zeng, Yongqiang Cheng and Ning Tang

Food Chemistry, 2025, 483, 144297
DOI: 10.1016/j.foodchem.2025.144297

Revisit of 4,4′-Diaminodiphenyl Sulfone Photophysics in Different Solvents

Prosenjit Bhattacharya, Dibakar Sahoo and Sankar Chakravorti

Ind. Eng. Chem. Res., 2012, 51, 2505
DOI: 10.1021/ie201113b

A Theoretical Investigation on Intramolecular Hydrogen Bond: The ESIPT Mechanism of dmahf Sensor

Dapeng Yang, Rui Zheng, Yusheng Wang and Jian Lv

J Clust Sci, 2017, 28, 937
DOI: 10.1007/s10876-016-1090-z

Time-Dependent Density Functional Theory Study on Hydrogen and Dihydrogen Bonding in Electronically Excited State of 2-Pyridone–Borane–Trimethylamine Cluster

Ningning Wei, Adel Hamza, Ce Hao, Zhilong Xiu and Jieshan Qiu

J Clust Sci, 2013, 24, 459
DOI: 10.1007/s10876-013-0572-5

Theoretical investigation of twisted charge-transfer-promoted intramolecular proton transfer in the excited state of 4′-dimethylaminoflavonol in a highly polar solvent

Zhe Tang, Yunfan Yang, Yi Yang, Yi Wang, Jing Tian and Xu Fei

Journal of Luminescence, 2018, 194, 785
DOI: 10.1016/j.jlumin.2017.09.051

First-principles investigation of electronic and charge transport properties of pyrazinacenes and their structural relatives

Yarui Shi, Yingying Zhang and Xueke Cai

Chemical Physics Letters, 2021, 772, 138595
DOI: 10.1016/j.cplett.2021.138595

A TD‐DFT investigation of the photo‐induced excited state intramolecular proton transfer dynamics for the novel 5,5′‐(9,9‐dihexyl‐9H‐fluorene‐2,7‐diyl)bis(2‐benzo[d]thiazol‐2‐yl)phenol) system

Dapeng Yang, Xiaoyan Song, Tianjie Zhang and Haiyan Gao

J of Physical Organic Chem, 2019, 32
DOI: 10.1002/poc.4002

Lighting Up the Invisible Twisted Intramolecular Charge Transfer State by High Pressure

Hui Li, Jianhui Han, Huifang Zhao, Xiaochun Liu, Yi Luo, Ying Shi, Cailong Liu, Mingxing Jin and Dajun Ding

J. Phys. Chem. Lett., 2019, 10, 748
DOI: 10.1021/acs.jpclett.9b00026

A density functional theory/time-dependent density functional theory study of the structure-related photochemical properties of hydroxylated polybrominated diphenyl ethers and methoxylated polybrominated diphenyl ethers and metal ion effects

Se Wang, Shuwen Wang, Shaheen Shah, Longyan Li, Hao Fang and Ce Hao

Environ Sci Pollut Res, 2020, 27, 9297
DOI: 10.1007/s11356-019-07538-0

The ESIPT mechanism of dibenzimidazolo diimine sensor: a detailed TDDFT study

Dapeng Yang, Rui Zheng, Yusheng Wang and Jian Lv

J. Phys. Org. Chem., 2016, 29, 161
DOI: 10.1002/poc.3513

Theoretical elaboration about the excited state dynamical behaviors for a novel fluorescent sensor

Tianjie Zhang, Qiaoli Zhang, Xuemei Lu, Min Jia, Xiaoyan Song and Dapeng Yang

J of Physical Organic Chem, 2019, 32
DOI: 10.1002/poc.3931

Ab initio investigation of excited state dual hydrogen bonding interactions and proton transfer mechanism for novel oxazoline compound*

Yu-Sheng Wang, Min Jia, Qiao-Li Zhang, Xiao-Yan Song and Da-Peng Yang

Chinese Phys. B, 2019, 28, 103105
DOI: 10.1088/1674-1056/ab4042

Theoretical investigation on photodechlorination mechanism of polychlorinated biphenyls

Se Wang, Ce Hao, Zhanxian Gao, Jingwen Chen and Jieshan Qiu

Chemosphere, 2014, 95, 200
DOI: 10.1016/j.chemosphere.2013.08.066

Substituent Effects on the Intramolecular Charge Transfer and Fluorescence of Bimetallic Platinum Complexes

Guang-Jiu Zhao, Fabiao Yu, Ming-Xing Zhang, Brian H. Northrop, Haibo Yang, Ke-Li Han and Peter J. Stang

J. Phys. Chem. A, 2011, 115, 6390
DOI: 10.1021/jp202825q

A TD-DFT study on the excited-state hydrogen-bonding interactions in the 2-(2-thienyl)-3-hydroxy-4(1H)-quinolone-(H2O)3 cluster

Dapeng Yang, Yonggang Yang and Yufang Liu

Computational and Theoretical Chemistry, 2012, 997, 42
DOI: 10.1016/j.comptc.2012.07.033

A DFT/TDDFT Investigation of Excited State Dynamical Mechanism of (E)‐1‐((2,2‐Diphenylhydrazono)methyl)naphthalen‐2‐ol

Dapeng Yang, Jingyuan Wu, Min Jia and Xiaoyan Song

J Chinese Chemical Soc, 2017, 64, 1385
DOI: 10.1002/jccs.201700253

Time-Dependent Density Functional Theory Study on Excited-State Hydrogen Bonding Dynamics of Acetic Acid Hydrates

Mingxian Ma and Dapeng Yang

J Clust Sci, 2012, 23, 155
DOI: 10.1007/s10876-011-0421-3

TDDFT study of twisted intramolecular charge transfer and intermolecular double proton transfer in the excited state of 4′-dimethylaminoflavonol in ethanol solvent

Ye Wang, Ying Shi, Lin Cong and Hui Li

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015, 137, 913
DOI: 10.1016/j.saa.2014.09.024

Theoretical study on ESIPT mechanism of 2-acetylindan-1,3-dione in hexane and acetonitrile solvents

Qiang Wei, Qiao Zhou, Meiyu Zhao, Meixia Zhang and Peng Song

Journal of Luminescence, 2017, 183, 7
DOI: 10.1016/j.jlumin.2016.11.024

Modulating excited‐state intramolecular proton transfer of 2‐(5‐(4‐carboxyphenyl)‐2‐hydroxyphenyl)benzothiazole depending on substituents: A DFT/TD‐DFT study

Mei Ni and Hua Fang

J of Physical Organic Chem, 2020, 33
DOI: 10.1002/poc.4109

Theoretical insight into the excited‐state proton transfer process: Role of the substituent ‐CN on HBT system

Yuping Tong, Wanwan Mei and Juntao Ma

J of Physical Organic Chem, 2018, 31
DOI: 10.1002/poc.3832

Quantitative Design of Bright Fluorophores and AIEgens by the Accurate Prediction of Twisted Intramolecular Charge Transfer (TICT)

Chao Wang, Qinglong Qiao, Weijie Chi, Jie Chen, Wenjuan Liu, Davin Tan, Scott McKechnie, Da Lyu, Xiao‐Fang Jiang, Wei Zhou, Ning Xu, Qisheng Zhang, Zhaochao Xu and Xiaogang Liu

Angewandte Chemie, 2020, 132, 10246
DOI: 10.1002/ange.201916357

Solvation effect on the ESIPT mechanism of 2-(4′-amino-2′-hydroxyphenyl)-1H-imidazo-[4,5-c]pyridine

Zhe Tang, Meiheng Lu, Kangjing Liu, Yanliang Zhao, Yutai Qi, Yi Wang, Peng Zhang and Panwang Zhou

Journal of Photochemistry and Photobiology A: Chemistry, 2018, 367, 261
DOI: 10.1016/j.jphotochem.2018.08.028

A DFT/TDDFT study on the excited-state hydrogen bonding dynamics of 6-aminocoumarin in water solution

Mingzhen Zhang, Baiping Ren, Yi Wang and Changxin Zhao

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2013, 101, 191
DOI: 10.1016/j.saa.2012.09.045

Theoretical insights into elaborating and regulating excited state dynamics for the novel 6-cyano-2-(2′-hydroxyphenyl)imidazo[1,2a]pyridine system in polar and nonpolar solvents

Lei Xu, Qiaoli Zhang, Tianjie Zhang and Dapeng Yang

Molecular Physics, 2020, 118, e1662958
DOI: 10.1080/00268976.2019.1662958

Theoretical study on the electronic structures and intramolecular charge transfer of naamine A, naamidine A and naamidine G

Kai Jiang, Yonggang Yang, Yufang Liu, Deheng Shi and Jinfeng Sun

Chemical Physics Letters, 2011, 501, 534
DOI: 10.1016/j.cplett.2010.11.077

Time-dependent density functional theory study on the electronic excited-state hydrogen bonding of the chromophore coumarin 153 in a room-temperature ionic liquid

Dandan Wang, Ce Hao, Se Wang, Hong Dong and Jieshan Qiu

J Mol Model, 2012, 18, 937
DOI: 10.1007/s00894-011-1131-3

A theoretical study on water-assisted excited state double proton transfer process in substituted 2,7-diazaindole-H2O complex

Hua Fang

Theor Chem Acc, 2020, 139
DOI: 10.1007/s00214-020-02655-3

Proton transfer reaction confined within carbon nanotubes: Density functional theory and quantitative structure–property relationship analysis

Bilal Achouri, Yamina Belmiloud and Meziane Brahimi

Progress in Reaction Kinetics and Mechanism, 2020, 45
DOI: 10.1177/1468678319864473

Thermally Activated Delayed Fluorescence Enabled by Reversed Conformational Distortion for Blue Emitters

Yurong Guo, Hongwei Guan, Peng Li, Chao Wang, Zibo Wu, Yanan Wang, Zhenyi Yu, Zhen Zhang, Shiping Wang and Guangjiu Zhao

J. Phys. Chem. Lett., 2021, 12, 9501
DOI: 10.1021/acs.jpclett.1c02642

Photodecomposition of bromophenols

Anam Saeed, Mohammednoor Altarawneh and Bogdan Z. Dlugogorski

Chemosphere, 2016, 150, 749
DOI: 10.1016/j.chemosphere.2015.11.096

Explaining the excited state behavior of t-DMASIP-b sensor: A theoretical study

Dapeng Yang, Jingyuan Wu, Min Jia and Xiaoyan Song

Journal of Molecular Liquids, 2017, 244, 141
DOI: 10.1016/j.molliq.2017.09.019

Excited state intramolecular proton transfer mechanism of o-hydroxynaphthyl phenanthroimidazole

Shuang Liu, Yan-Zhen Ma, Yun-Fan Yang, Song-Song Liu, Yong-Qing Li and Yu-Zhi Song

Chinese Phys. B, 2018, 27, 023103
DOI: 10.1088/1674-1056/27/2/023103

Excited-state intramolecular hydrogen bonding of compounds based on 2-(2-hydroxyphenyl)-1,3-benzoxazole in solution: A TDDFT study

Hui Li, Yufang Liu, Yonggang Yang, Dapeng Yang and Jinfeng Sun

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014, 133, 818
DOI: 10.1016/j.saa.2014.06.072

A detailed theoretical investigation on the excited-state intramolecular proton-transfer mechanism of 3-BTHPB chemosensor

Dapeng Yang, Feng Zhao, Rui Zheng, Yusheng Wang and Jian Lv

Theor Chem Acc, 2015, 134
DOI: 10.1007/s00214-015-1664-0

A theoretical study of solvent effect on the excited state intramolecular proton transfer of 3‐hydroxyflavone

Guangshen Lv and Chaozheng Li

J of Physical Organic Chem, 2023, 36
DOI: 10.1002/poc.4476

Hydrogen bonding and excited state properties of the photoexcited hydrogen‐bonded (E)‐S‐(2‐aminopropyl) 3‐(4‐hydroxyphenyl)prop‐2‐enethioate complexes

Dapeng Yang, Rui Zheng and Jian Lv

J of Physical Organic Chem, 2017, 30
DOI: 10.1002/poc.3634

Intramolecular hydrogen bonding promoted excited state double proton transfer mechanism based on a typical molecule: Porphycene

Yumei Dai, Mengru Zhang, Meixia Zhang, Liting Sun, Jia Meng and Peng Song

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2018, 200, 345
DOI: 10.1016/j.saa.2018.04.048

Fluorescent deactivation behaviors based on ESIPT and TICT of novel double target fluorescent probe and its sensing mechanism for Al3+/Mg2+: A TD-DFT study

Guotao Sun and Hua Fang

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2023, 297, 122718
DOI: 10.1016/j.saa.2023.122718

Excited-state hydrogen-bonding dynamics oftrans-acetanilide in an aqueous environment: a theoretical study

Xiaoyu Zhang and Weiping Zhang

Molecular Simulation, 2012, 38, 57
DOI: 10.1080/08927022.2011.602075

Insights into Hydrogen Bonding Effect as Well as Excited State Intramolecular Proton Transfer Associated with Solvent Polarity and Atomic Electronegativity for 2‐Phenyl‐3‐Hydroxybenzo[g]quinolone

Jinfeng Zhao, Liming Fan, Liu Li, Bing Jin and Zhe Tang

ChemistrySelect, 2023, 8
DOI: 10.1002/slct.202300933

Computational Insights into Sensing Mechanism for Al3+ in a New Acylhydrazone Fluorescent Probe Based on Excited-State Intramolecular Proton Transfer (ESIPT) and Twisted Intramolecular Charge Transfer (TICT)

Guotao Sun and Hua Fang

J. Phys. Chem. A, 2023, 127, 1857
DOI: 10.1021/acs.jpca.2c08469

Uncovering excited state behaviours associated with electron-withdrawing CN and electron-donating TPA moieties on SAA derivatives: a theoretical study

Jiahe Chen and Jinfeng Zhao

Molecular Physics, 2025, 123
DOI: 10.1080/00268976.2024.2396056

Excited-State Proton Transfer via Hydrogen-Bonded Acetic Acid (AcOH) Wire for 6-Hydroxyquinoline

Yu-Hui Liu, Mohan Singh Mehata and Jian-Yong Liu

J. Phys. Chem. A, 2011, 115, 19
DOI: 10.1021/jp1101626

Negative Charge and Solvent Effects on Electronic Excited-State Hydrogen Bonding of 2′-Deoxycytidine 5′-Monophosphate (dCMP) in Aqueous Solution

Xiaoyu Zhang and Weiping Zhang

Bulletin of the Chemical Society of Japan, 2013, 86, 586
DOI: 10.1246/bcsj.20120252

Computational Study of Photodegradation Process and Conversion Products of the Antidepressant Citalopram in Water

Yifan Shen, Se Wang, Ying Lu, Kai Chen, Li Luo and Ce Hao

Molecules, 2023, 28, 4620
DOI: 10.3390/molecules28124620

Hydrogen bonding and coordination bonding in the electronically excited states of Cu2(L)2 (L=5-(4-pyridyl)tetrazole)MeOH: A TDDFT study

Yanfang Meng, Chunqing Zhang, Min Ji, Ce Hao and Jieshan Qiu

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2013, 109, 14
DOI: 10.1016/j.saa.2013.02.010

Cinnamoyl–coumarin hybrid derivatives with remarkable fluorescent molecular-rotor properties in mixtures of DPPC:DOPC LUVs

Daniel Zúñiga-Núñez, Francisco Mura, Ricardo A. Zamora, Horacio Poblete, Denis Fuentealba and Alexis Aspée

Dyes and Pigments, 2020, 178, 108356
DOI: 10.1016/j.dyepig.2020.108356

DFT STUDY OF SOME TRIVALENT d- AND f-BLOCK METAL ION COMPLEXES OF ALLOXAN

RITA KAKKAR, MAMTA BHANDARI and RITU GABA

J. Theor. Comput. Chem., 2013, 12, 1350052
DOI: 10.1142/S0219633613500521

Ultrafast Conformational Relaxation Dynamics in Anthryl-9-benzothiazole: Dynamic Planarization Driven Delocalization and Protonation-Induced Twisting Dynamics

Rajib Ghosh, Amitabha Nandi, Archana Kushwaha and Dipanwita Das

J. Phys. Chem. B, 2019, 123, 5307
DOI: 10.1021/acs.jpcb.9b01373

The effect of furcated hydrogen bond and coordination bond on luminescent behavior of metal-organic framework [CuCN·EIN]: A TDDFT study

Danyang Wu, Weihong Mi, Min Ji, Ce Hao and Jieshan Qiu

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2012, 97, 589
DOI: 10.1016/j.saa.2012.07.014

Hydrogen-bonding study of photoexcited 4-nitro-1,8-naphthalimide in hydrogen-donating solvents

Jianfang Cao, Hongmei Wu, Yue Zheng, Fangyuan Nie, Ming Li and Chenchen Zou

Open Physics, 2016, 14, 621
DOI: 10.1515/phys-2016-0071

Theoretical study on the intramolecular charge transfer induced twisting of the nitro and dimethylamino groups

Jiarui Xia, Meng Zhou, Shaowu Sun, Guan Wang, Peng Song and Meihua Ge

Dyes and Pigments, 2014, 103, 71
DOI: 10.1016/j.dyepig.2013.11.025

Theoretical insights into electronically excited-state hydrogen-bonding effects and ESIPT mechanism for 2-benzothiazol-2-yl-4-methoxy-6-(1,4,5-triphenyl-4,5-dihydro-1H-imidazol-2-yl)-phenol compound

Xiang Li, Dapeng Yang and Yuanyuan Guo

Chemical Physics Letters, 2020, 757, 137896
DOI: 10.1016/j.cplett.2020.137896

Al3+ regulated competition between TICT and ESIPT of a chemosensor

Lei Liu, Bingqing Sun, Ran Ding, Yueyuan Mao and Meng Di

Journal of Luminescence, 2020, 228, 117657
DOI: 10.1016/j.jlumin.2020.117657

Solvation effect on the excited-state intramolecular proton transfer mechanism of 1-morpholinylmethyl-2-naphthol

Yanling Cui, Hong Zhao, Lai Jiang, Pengyu Li, Yong Ding, Peng Song and Lixin Xia

Computational and Theoretical Chemistry, 2015, 1074, 125
DOI: 10.1016/j.comptc.2015.10.020

Role of the intermolecular and intramolecular hydrogen bonding on the excited-state proton transfer behavior of 3-aminophthalimide (3AP) dimer

Ce Hao, Rui Wang, Mingxing Zhang, Huan Yang, Meihua Ge, Jingwen Chen and Jieshan Qiu

Journal of Photochemistry and Photobiology A: Chemistry, 2011, 217, 219
DOI: 10.1016/j.jphotochem.2010.10.012

Modeling the Nonradiative Decay Rate of Electronically Excited Thioflavin T

Yuval Erez, Yu-Hui Liu, Nadav Amdursky and Dan Huppert

J. Phys. Chem. A, 2011, 115, 8479
DOI: 10.1021/jp204520r

Theoretical study of excited state intramolecular proton transfer (ESIPT) mechanism for a fluorophore in the polar and nonpolar solvents

Yuan Liu, Jinfeng Zhao, Yi Wang, Jing Tian, Xu Fei and Hongying Wang

Journal of Molecular Liquids, 2017, 233, 303
DOI: 10.1016/j.molliq.2017.03.038

Fine tuning the emission wavelengths of the 7-hydroxy-1-indanone based nano-structure dyes: Near-infrared (NIR) dual emission generation with large stokes shifts

Hossein Roohi and Parvaneh Alizadeh

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2018, 196, 83
DOI: 10.1016/j.saa.2018.01.081

Time-dependent density functional theory study on electronic excited states of the hydrogen-bonded solute–solvent phenol–(H2O)n (n=3–5) clusters

Se Wang, Ce Hao, Zhanxian Gao, Jingwen Chen and Jieshan Qiu

Journal of Luminescence, 2011, 131, 2279
DOI: 10.1016/j.jlumin.2011.06.006

Theoretical study on the ESIPT of fluorescent probe molecules N-(2-(4-(dimethylamino)phenyl)-3-hydroxy-4-oxo-4h -chromen-6-yl) butyramide in different solvents

Yutai Qi, Yi Wang, Zhe Tang, Jianyong Liu, Yingmin Hou, Ziqing Gao, Jing Tian and Xu Fei

Journal of Molecular Liquids, 2020, 314, 113614
DOI: 10.1016/j.molliq.2020.113614

Solvent‐polarity‐dependent excited‐state behaviors for 2‐(2‐hydroxyphenyl) benzothiazole‐5‐(9H‐carbazol‐9‐yl)phenol fluorophore: A theoretical study

Songtao Li, Yahui Cao and Hao Dong

J of Physical Organic Chem, 2023, 36
DOI: 10.1002/poc.4432

Theoretical Insights Into the Excited State Double Proton Transfer Mechanism of Deep Red Pigment Alkannin

Jinfeng Zhao, Hao Dong and Yujun Zheng

J. Phys. Chem. A, 2018, 122, 1200
DOI: 10.1021/acs.jpca.7b10492

A theoretical study on the excited‐state intramolecular proton transfer mechanism of 4′‐dimethylaminoflavonol chemosensor

Jian Lv, Guang Yang, Min Jia, Jinfeng Zhao, Xiaoyan Song and Qiaoli Zhang

J Chinese Chemical Soc, 2019, 66, 49
DOI: 10.1002/jccs.201800208

Unraveling photoexcitation dynamical behavior for bis (salicylidene)‐1,5‐diaminonaphthalene (BSD) system

Jiemin Wang, Qiang Liu and Dapeng Yang

J of Physical Organic Chem, 2020, 33
DOI: 10.1002/poc.4033

Time-dependent density functional theory (TDDFT) study on the electronic spectroscopic blue-shift phenomenon and photoinduced charge transfer of firefly luciferin anion in aqueous solution: Insight into the excited-state hydrogen bond weakening mechanism

Mingxing Zhang, Mingzhen Zhang and Guangjiu Zhao

Journal of Luminescence, 2018, 195, 116
DOI: 10.1016/j.jlumin.2017.11.015

Unravelling photo-induced excited state dynamical process and ESIPT mechanism for 5-(diethylamino)-2-(((6-methoxybenzo[d]thiazol-2-yl)imino)methyl)phenol probe

Guang Yang, Kaifeng Chen, Yuanyuan Guo and Dapeng Yang

Chemical Physics Letters, 2020, 755, 137816
DOI: 10.1016/j.cplett.2020.137816

Detailed theoretical investigation of excited-state intramolecular proton transfer mechanism of a new chromophore II

Yanling Cui, Yafei Li, Yumei Dai, Francis Verpoort, Peng Song and Lixin Xia

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2016, 154, 130
DOI: 10.1016/j.saa.2015.10.038

Solvent controlling excited state proton transfer reaction in quinoline/isoquinoline‐pyrazole isomer QP‐I: A theoretical study

Dapeng Yang, Guang Yang, Jinfeng Zhao, Nahong Song, Rui Zheng and Yusheng Wang

J of Physical Organic Chem, 2018, 31
DOI: 10.1002/poc.3729

Theoretical study on the excited-state photoinduced electron transfer facilitated by hydrogen bonding strengthening in the C337–AN/MAN complexes

Dapeng Yang, Yufang Liu, Deheng Shi and Jinfeng Sun

Computational and Theoretical Chemistry, 2012, 984, 76
DOI: 10.1016/j.comptc.2012.01.026

Excited-state intramolecular proton transfer mechanism for 2-(quinolin-2-yl)-3-hydroxychromone: A detailed time-dependent density functional theory study

Yingying Yang, Zhe Tang, Panwang Zhou, Yutai Qi, Yi Wang and Hongying Wang

Journal of Molecular Liquids, 2018, 260, 447
DOI: 10.1016/j.molliq.2018.03.094

Fluorescence turn off–on mechanism of selective chemosensor for hydrogen sulfide: A theoretical perspective

Qingqing Zhang, Yang Liu, Xueli Jia, Yuanyuan He, Ruigang Zhang, Tiantian Guan, Qi Zhang, Yonggang Yang and Yufang Liu

Journal of Molecular Liquids, 2021, 338, 116679
DOI: 10.1016/j.molliq.2021.116679

A TD‐DFT study on the hydrogen bonding of three esculetin complexes in electronically excited states: Strengthening and weakening

Yu‐Fang Liu, Da‐Peng Yang, De‐Heng Shi and Jin‐Feng Sun

J Comput Chem, 2011, 32, 3475
DOI: 10.1002/jcc.21932

Excited-state hydrogen bonding effect on dynamic fluorescence of coumarin 102 chromophore in solution: A time-resolved fluorescence and theoretical study

Yu-Hui Liu and Peng Li

Journal of Luminescence, 2011, 131, 2116
DOI: 10.1016/j.jlumin.2011.05.010

Insights into photo‐induced excited state intramolecular proton transfer behavior for the novel 2‐([1, 1′‐biphenyl]‐4‐yl)‐3‐hydroxy‐4H‐chromen‐4‐one system: Effects of solvent polarity

Hao Dong, Xiaoxiao Li, Shulin Zhao, Jinfeng Zhao and Bing Jin

J of Physical Organic Chem, 2023, 36
DOI: 10.1002/poc.4510

Theoretical reconsideration on the hydrogen bonding and coordination interactions of chlorophyll a in aqueous solution

Ji-Feng Liu

J. Porphyrins Phthalocyanines, 2011, 15, 202
DOI: 10.1142/S1088424611003148

The new competitive mechanism of hydrogen bonding interactions and transition process for the hydroxyphenyl imidazo [1, 2-a] pyridine in mixed liquid solution

Yongqing Li, Yunfan Yang and Yong Ding

Sci Rep, 2017, 7
DOI: 10.1038/s41598-017-01780-7

Different ESIPT Mechanisms forAngular‐Shaped Quinacridone in Toluene and Dimethyl Formamide (DMF) Solvents: A Theoretical Study

Dapeng Yang, Min Jia, Xiaoyan Song and Qiaoli Zhang

J Chinese Chemical Soc, 2018, 65, 667
DOI: 10.1002/jccs.201700350

Hydrogen bonding interactions in two isomers of fluorobenzoylthioureas and their absorption spectra

Wen Yang, Wei Zhu, Weiqun Zhou, Huanhuan Liu and Jianfen Fan

Journal of Fluorine Chemistry, 2012, 144, 38
DOI: 10.1016/j.jfluchem.2012.09.005

A theoretical investigation on excited-state single or double proton transfer process for aloesaponarin I

Qiang Wei, Jiyu Wang, Meiyu Zhao, Meixia Zhang, Yuzhi Song and Peng Song

Can. J. Chem., 2018, 96, 83
DOI: 10.1139/cjc-2017-0533

Time-dependent density functional theory study of the excited-state dihydrogen bonding: clusters of 2-pyridone with diethylmethylsilane and triethylgermanium

Ning-Ning Wei, Ce Hao, Jiao-Jie Tan, Guangyan Zhao, Ruizhou Li, Zhilong Xiu and Jieshan Qiu

J Mol Model, 2011, 17, 1891
DOI: 10.1007/s00894-010-0896-0

A new interpretation of the ESIPT mechanism of 2-(benzimidazol-2-yl)-3-hydroxychromone derivatives

Yutai Qi, Zhe Tang, Hongbin Zhan, Yi Wang, Yanliang Zhao, Xu Fei, Jing Tian, Ling Yu and Jianyong Liu

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2020, 224, 117359
DOI: 10.1016/j.saa.2019.117359

Theoretical insights of the pharmaceutical compound fluoxetine in water: Role in direct photolysis and indirect photolysis by free radicals

Ying Lu, Se Wang and Yifan Shen

Journal of Environmental Sciences, 2024, 142, 269
DOI: 10.1016/j.jes.2023.07.022

Exploring the photophysics of cinnamoyl-coumarin derivatives in cucurbit [7]uril complexes and assessing phototoxicity in HeLa cells

Daniel Zúñiga-Núñez, Francisco Mura, Nory Mariño-Ocampo, Benjamín Zúñiga, José Robinson-Duggon, Ricardo A. Zamora, Horacio Poblete, Alexis Aspée and Denis Fuentealba

Dyes and Pigments, 2024, 229, 112290
DOI: 10.1016/j.dyepig.2024.112290

Study on the modulation of spectral properties of the formylperylene–methanol clusters by excited-state hydrogen bonding strengthening

Dapeng Yang, Yonggang Yang and Yufang Liu

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014, 117, 379
DOI: 10.1016/j.saa.2013.08.041

TIME-DEPENDENT DENSITY FUNCTIONAL THEORY STUDY ON THE ELECTRONIC EXCITED-STATE HYDROGEN BONDING DYNAMICS OF METHYL ACETATE IN AQUEOUS SOLUTION

JIAO-JIE TAN, CE HAO, NING-NING WEI, MING-XING ZHANG and XI-YANG DAI

J. Theor. Comput. Chem., 2011, 10, 393
DOI: 10.1142/S0219633611006529

Theoretical investigation of intermolecular hydrogen bond induces fluorescence quenching phenomenon for Coumarin-1

You Li, Chaofan Sun, Jianhui Han, Qiao Zhou, Bifa Cao, Hang Yin and Ying Shi

Journal of Luminescence, 2020, 221, 117110
DOI: 10.1016/j.jlumin.2020.117110

A theoretical study on 2′-deoxyguanosine and its mono-hydration: Intermolecular hydrogen bonding weakening induces the fluorescence strengthening

Yufang Liu, Yonggang Yang, Kai Jiang, Deheng Shi and Jinfeng Sun

Chemical Physics Letters, 2012, 528, 53
DOI: 10.1016/j.cplett.2012.01.018

Evaluating the merit of a syringol derived fluorophore as a charge transfer probe for detection of serum albumins

Rajib Choudhury, Pratikshya Paudel, Arun K. Sharma, Sydney Webb and Morgan Ware

Journal of Photochemistry and Photobiology A: Chemistry, 2022, 422, 113563
DOI: 10.1016/j.jphotochem.2021.113563

Solvation effect on photophysical properties and ESIPT behaviours for 2-benzooxazol-2-yl-6-thiophen-2-yl-phenol fluorophore: a theoretical study

Meiyi Zhang, Mingzhe Li, Jiaoni Pan, Jinfeng Zhao, Wen Zeng and Wenyue Gu

Molecular Physics, 2024, 122
DOI: 10.1080/00268976.2023.2262062

The effect of benzo‐annelation on intermolecular hydrogen bond and proton transfer of 2‐methyl‐3‐hydroxy‐4(1H)‐quinolone in methanol: A TD‐DFT study

Yanliang Zhao, Meishan Wang, Panwang Zhou, Chuanlu Yang, Xiaoguang Ma, Zhe Tang and Dongshuai Bao

J of Physical Organic Chem, 2018, 31
DOI: 10.1002/poc.3803

A DFT/TD-DFT study of thiazolidinedione derivative in dimethylformamide: Cooperative roles of hydrogen bondings, electronic and vibrational spectra

Dandan Wang, Rui Lü, Minghu Yuan, Aiping Fu and Tianshu Chu

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014, 125, 131
DOI: 10.1016/j.saa.2014.01.094

Theoretical study on ESIPT mechanism and negative solvatochromism effect of 3-(4,5-Diphenyl-1H-imidazol-2-yl)-9-phenyl-9H-carbazol-4-ol compound in different solvents

Qiujie Wang, Xiaoxiao Li, Liying Song, Jinfeng Zhao and Zhe Tang

Journal of Molecular Liquids, 2023, 382, 122000
DOI: 10.1016/j.molliq.2023.122000

Theoretical insights into the excited state intramolecular proton transfer mechanism for a novel 4‐methoxy‐3‐hydroxyflavone system

Yusheng Wang, Guang Yang, Min Jia, Xiaoyan Song and Dapeng Yang

J Chinese Chemical Soc, 2018, 65, 1326
DOI: 10.1002/jccs.201800175

A DFT/TDDFT investigation of the excited state proton transfer reaction of fisetin chromophore

Dapeng Yang, Jinfeng Zhao, Rui Zheng, Yusheng Wang and Jian Lv

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2015, 151, 368
DOI: 10.1016/j.saa.2015.06.098

A DFT/TDDFT study of hydrogen bonding interactions between resorufin anion and water molecules in the excited state

Jian Lv and Dapeng Yang

Computational and Theoretical Chemistry, 2011, 970, 6
DOI: 10.1016/j.comptc.2011.05.017

Insights Into Solvent‐Polarity‐Related Photo‐Induced Excited State Behaviors for H2BP‐(OH)2DC Compound: A Theoretical Study

Junping Xiao, Zishan Peng, Ang Liu and Xinrui Chen

Int J of Quantum Chemistry, 2025, 125
DOI: 10.1002/qua.70069

Heteroatom Effects on Electronic Excited State Hydrogen Bonding of Fluorenone‐Based Molecular Materials

Yufei Cheng, Xiaoyu Zhang and Weiping Zhang

Heteroatom Chemistry, 2013, 24, 153
DOI: 10.1002/hc.21075

Selective Complexation of Cyanide and Fluoride Ions with Ammonium Boranes: A Theoretical Study on Sensing Mechanism Involving Intramolecular Charge Transfer and Configurational Changes

Haamid R. Bhat and Prakash C. Jha

J. Phys. Chem. A, 2017, 121, 3757
DOI: 10.1021/acs.jpca.7b00502

Theoretical insights into the excited-state intermolecular hydrogen bonding dynamics of PRODAN derivative in toluene solution

Dan Zhao, Yang Liu, Xin Zhang, Jiawei Gao, Shixin Liu and Zhen Zhao

Chemical Physics Letters, 2019, 725, 109
DOI: 10.1016/j.cplett.2019.04.005

DFT/TDDFT study on the excited-state hydrogen bonding dynamics of hydrogen-bonded complex formed by methyl cyanide and methanol

Hongfei Wang, Meishan Wang, Enfu Liu, Mingliang Xin and Chuanlu Yang

Computational and Theoretical Chemistry, 2011, 964, 243
DOI: 10.1016/j.comptc.2010.12.034

Excited‐state hydrogen bonding dynamics of pyruvic acid and geminal‐diol, 2,2‐dihydroxypropanoic acid in aqueous solution: a DFT/TDDFT study

Dapeng Yang and Lingfeng Zhang

J of Physical Organic Chem, 2012, 25, 1391
DOI: 10.1002/poc.3055

Excited-state hydrogen bonding and deprotonation of esculetin in solution: A DFT/TDDFT study

Yufang Liu and Dapeng Yang

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2011, 79, 213
DOI: 10.1016/j.saa.2011.02.039

Chemical Investigation on the Mechanism and Kinetics of the Atmospheric Degradation Reaction of Trichlorofluoroethene by OH⋅ and Its Subsequent Fate in the Presence of O2/NOx

Abolfazl Shiroudi, Jacek Czub and Mohammednoor Altarawneh

ChemPhysChem, 2024, 25
DOI: 10.1002/cphc.202300665

Calixarene building block bis(2-hydroxyphenyl)methane (2HDPM) and hydrogen-bonded 2HDPM-H2O complex in electronic excited state

Se Wang, Ce Hao, Zhanxian Gao, Jingwen Chen and Jieshan Qiu

J Mol Model, 2013, 19, 1913
DOI: 10.1007/s00894-012-1710-y

Theoretical Investigation of Excited-State Intramolecular Double-Proton Transfer Mechanism of Substituent Modified 1, 3-Bis (2-Pyridylimino)-4,7-Dihydroxyisoindole in Dichloromethane Solution

Xiumin Liu, Heyao Yuan, Yuxi Wang, Yaping Tao, Yi Wang and Yingmin Hou

J. Comput. Biophys. Chem., 2021, 20, 707
DOI: 10.1142/S2737416521500423

Theoretical study of the substituent effects on the ESIPT mechanism of salicylideneaniline and the TICT photochemistry reactions

Yingrui Yin, Zuzhi Chen, Dan Zhang, Lujia Yang, Mingli Wang and Yunfan Yang

Opt. Lett., 2024, 49, 4190
DOI: 10.1364/OL.532228

Excited‐State Hydrogen Bonding Strengthening and Weakening with Intramolecular Charge Transfer in Resorufin‐Water Complexes: A TD‐DFT Study

Da‐Peng Yang and Yu‐Fang Liu

J Chinese Chemical Soc, 2012, 59, 967
DOI: 10.1002/jccs.201100594

Excited-State Proton Transfer and Decay in Hydrogen-Bonded Oxazole System: MS-CASPT2//CASSCF Study

Bin-bin Xie, Chun-xiang Li, Gang-long Cui and Qiu Fang

Chinese Journal of Chemical Physics, 2016, 29, 38
DOI: 10.1063/1674-0068/29/cjcp1512242

Excitation wavelength dependent ICT character and ISC efficiency in a photocleavage agent of 1-aminoanthraquinone

Simei Sun, Chaochao Qin, Hua Liu and Chao Jiang

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2020, 234, 118200
DOI: 10.1016/j.saa.2020.118200

Theoretical exploration about the ESIPT mechanism and hydrogen bonding interaction for 2‐(3,5‐dichloro‐2‐hydroxy‐phenyl)‐benzoxazole‐6‐carboxylicacid

Lifei Wang, Yan Wang, Qin Zhang and Juan Zhao

J of Physical Organic Chem, 2020, 33
DOI: 10.1002/poc.4020

A DFT/TDDFT study on the mechanisms of direct and indirect photodegradation of tetrabromobisphenol A in water

Se Wang, Zhuang Wang, Ce Hao and Willie J.G.M. Peijnenburg

Chemosphere, 2019, 220, 40
DOI: 10.1016/j.chemosphere.2018.12.087

Fluorescent properties based on ESIPT and TICT of novel acylhydrazone-based probe and its sensing mechanism for Al3+: A TD-DFT investigation

Guotao Sun and Hua Fang

Journal of Molecular Liquids, 2023, 379, 121639
DOI: 10.1016/j.molliq.2023.121639

Hydrogen Bonding Dynamics of Phenol-(H2O)2Cluster in the Electronic Excited State: a DFT/TDDFT Study

Se Wang, Ce Hao, Dandan Wang, Hong Dong and Jieshan Qiu

Journal of the Korean Chemical Society, 2011, 55, 385
DOI: 10.5012/jkcs.2011.55.3.385

A theoretical study of hydration effects on structural stability and hydrogen-bonding dynamics of 2′-deoxyguanosine 5′-monophosphate with different negative charges

Weiping Zhang and Xiaoyu Zhang

Can. J. Chem., 2013, 91, 169
DOI: 10.1139/cjc-2012-0362

Hydrogen Bonding in the Electronic Excited State

Guang-Jiu Zhao and Ke-Li Han

Acc. Chem. Res., 2012, 45, 404
DOI: 10.1021/ar200135h

Quantitative Design of Bright Fluorophores and AIEgens by the Accurate Prediction of Twisted Intramolecular Charge Transfer (TICT)

Chao Wang, Qinglong Qiao, Weijie Chi, Jie Chen, Wenjuan Liu, Davin Tan, Scott McKechnie, Da Lyu, Xiao‐Fang Jiang, Wei Zhou, Ning Xu, Qisheng Zhang, Zhaochao Xu and Xiaogang Liu

Angew Chem Int Ed, 2020, 59, 10160
DOI: 10.1002/anie.201916357

Time‐dependent Density Functional Theory Study on the Hydrogen‐bonded Dimers Formed by Gauche‐1PA and Trans‐1PA

Peng Song, Yong‐Hua Zhu, Yong‐Qing Li, Yong Ding and Feng‐Cai Ma

J Chinese Chemical Soc, 2012, 59, 494
DOI: 10.1002/jccs.201100205

A distinct excited-state proton transfer mechanism for 4-(N-Substituted-amino)-1H-pyrrolo[2,3-b]pyridines in aprotic and protic solvents

Changming Li, Zhe Tang, Panwang Zhou and Wei Guo

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2020, 231, 117800
DOI: 10.1016/j.saa.2019.117800

Novel Quadruple Fluorescence Properties of Two Benzoylthiourea Isomers

Wen Yang, Wei Zhu, Weiqun Zhou, Huanhuan Liu, Yunlong Xu and Jianfen Fan

J Fluoresc, 2012, 22, 1383
DOI: 10.1007/s10895-012-1077-6

Effect of CH3OH on the luminescent properties of the [Zn(sfdb)(bpy)(H2O)] · 0.5nCH3OH metal–organic framework

Xuedan Song, Zhiqiao Liu, Yantao Shi, Juanyuan Hao, Jieshan Qiu and Ce Hao

Chemical Physics, 2015, 446, 65
DOI: 10.1016/j.chemphys.2014.10.014

Fluorescent Charge-Transfer Excited States in Acceptor Derivatized Thiophene Oligomers

Austin L. Jones and Kirk S. Schanze

J. Phys. Chem. A, 2020, 124, 7001
DOI: 10.1021/acs.jpca.0c05561