Theoretical investigation of the excited-state intramolecular double proton transfer process of 2,2′-(benzo[1,2-d:4,5-d′]bis(thiazole)-2,6-diyl)diphenol

Yongchao Hao, Xiaoran Li, Hongfang Li, Shanyan Chang, Jiangyu Zhang and Lili Dong

RSC Adv., 2024, 14, 26239
DOI: 10.1039/D4RA04553J

Charge transfer state competing with excited state intramolecular proton transfer makes multiple emissions in salicylidene-2-anthrylamine

Karisseri P. Saranya, Thufail M. Ismail, P. Kavya, V. G. Vishnu, Vijayan Santhi, Ramachandran Nair Vinayakan, M. Shanthil and Pookkottu K. Sajith

New J. Chem., 2025, 49, 5078
DOI: 10.1039/D5NJ00544B

Preference for excited state imine–amine isomerisation over enol–keto isomerisation: spectroscopic exploration and quantum chemical calculations

Souvik Santra, Rintu Mondal, Atanu Panja and Nikhil Guchhait

Phys. Chem. Chem. Phys., 2024, 26, 29646
DOI: 10.1039/D4CP03187C

Theoretical uncovering of the chalcogen element regulated ESDPT behaviors for 2,5-bis(2-benzoxazolyl)-hydroquinone derivatives

Jiahe Chen and Jinfeng Zhao

RSC Adv., 2024, 14, 26133
DOI: 10.1039/D4RA03443K

Effectively Controlling NIR Emissive Property and the ESIPT Behavior of Modified Styryl Dyes by Atomic Substituent: DFT/TD-DFT Approach

Shilpa Taneja, Selva Kumar Ramasamy, Bhawna Pareek, Geetha Venkatesan, Govindasami Periyasami and Dineshkumar Sengottuvelu

J Fluoresc, 2025
DOI: 10.1007/s10895-025-04197-y

Uncovering solvent-polarity-associated excited state behaviors for the novel PQ-BSD fluorophore: A theoretical study

Jiaoni Pan, Muhan Ma, Jiahe Chen, Xiran Gao and Jinfeng Zhao

Chemical Physics Letters, 2024, 854, 141564
DOI: 10.1016/j.cplett.2024.141564

ESDPT induced dual-tautomer fluorescence of newly designed 1,8-dihydroxy-2-naphthaldehyde analogue with different solvent polarity

Lyu Yongkang, Xu He, Cui Yonglin, Meng Qingtian and Zhang Changzhe

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2025, 335, 126015
DOI: 10.1016/j.saa.2025.126015

Theoretical Insights into the Effect of Different Numbers of Thiophene Groups on Hydrogen Bond Interaction and Excited-State Intramolecular Proton-Transfer Process for Flavonoid Derivatives

Xucong Zhou, Xin Wang, Xixi Cui, Yu Zhao, Changzhe Zhang, Xiangguo Meng, Qinghua Wang, Jin Zhou and Qingtian Meng

J. Phys. Chem. A, 2024, 128, 4020
DOI: 10.1021/acs.jpca.4c02029

Computational investigation about photo-induced hydrogen bonding interactions and excited state double proton transfer behaviors for alkali substituted BPOH compounds

Zibo Shen, Chang Liu, Yuanyuan Zhou, Jinfeng Zhao and Jiahe Chen

Chemical Physics Letters, 2025, 868, 142021
DOI: 10.1016/j.cplett.2025.142021

The effects of donor–acceptor substitutions on the low lying excited states of stilbene and phenanthrene as energy harvesters: A model exact study

Naomi Karmakar, Ramen Patra and Mousumi Das

Computational and Theoretical Chemistry, 2024, 1235, 114548
DOI: 10.1016/j.comptc.2024.114548

Theoretical investigation of dual hydrogen-bonding interactions and ESIDPT mechanism associated with halogen substituted 2,5-bis(4,5-diphenyl-1H-imidazol-2-yl)benzene-1,4-diol derivatives

Jiaoni Pan, Jinfeng Zhao and Jiahe Chen

J Mol Model, 2025, 31
DOI: 10.1007/s00894-025-06343-6

Investigation of excited‐state intramolecular proton transfer (ESIPT) properties in dye compounds with 2‐(2′‐hydroxybenzofuran)benzoxazole (HBBO) core structure

Ao Gao, Le Zhang, Yufu Deng, Haohua Zhang, Jiahe Chen and Jinfeng Zhao

J Chinese Chemical Soc, 2025
DOI: 10.1002/jccs.70010

Computational explorations about the solvent-polarity-associated excited state proton transfer behaviors for the novel F-BSD compound

Jiahe Chen, Jinfeng Zhao and Hao Dong

J Mol Model, 2024, 30
DOI: 10.1007/s00894-024-06029-5

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, 2024
DOI: 10.1080/00268976.2024.2396056

Photophysical properties of 3-hydroxyphthalimide fluorophores based on the ESIPT mechanism: A theoretical study

Sai Zhang, Yutong Han, Yuning Wang, Suochen Lu, Xingzhu Tang and Chaofan Sun

Chemical Physics Letters, 2025, 867, 141992
DOI: 10.1016/j.cplett.2025.141992

A theoretical perspective on the sensing mechanism of a 7-hydroxy-4-methylcoumarin based fluorescence probe for H2S detection

Xinyu Jiang, Yishu Wang, Bohan Wang, Meiheng Lv, Huaxin Liu, Yinhua Ma, Fangjian Shang and Wenze Li

Chemical Physics Letters, 2025, 867, 141991
DOI: 10.1016/j.cplett.2025.141991

A theoretical elucidation of the role of explicit solvent in the excited-state double proton transfer process for 2,4-Bisimidazolylphenol

Xin Xin, Wei Shi, Rulin Jia, Guijie Zhao, Hongbin Zhuang and Yongqing Li

Journal of Molecular Structure, 2024, 1318, 139328
DOI: 10.1016/j.molstruc.2024.139328

Insights into solvent polarity associated geometries and ESIPT behaviours for Prz3HC: a theoretical study

Chaozheng Li, Rivaille Liu and Hao Dong

Molecular Physics, 2024, 122
DOI: 10.1080/00268976.2024.2324133

Theoretical investigation on the “turn-on” mechanism of a novel fluorescent probe TB-N2H4: Twisted intramolecular charge transfer and excited-state dual proton transfer

Xiaotong Guan, Jiaan Gao, Hui Li, Hongyan Mu, Qi Zhen, Min Yang, Xiaonan Wang and Guangyong Jin

Computational and Theoretical Chemistry, 2024, 1237, 114655
DOI: 10.1016/j.comptc.2024.114655

Computational insights into photo-induced behaviours for chalcogen doping 2-benzooxazol-2-yl-5-diethylamino-phenol derivatives

Lai Jiang, Jiahe Chen, Yuhan Zhao, Le Zhang, Yihan Wang and Jinfeng Zhao

Molecular Physics, 2024
DOI: 10.1080/00268976.2024.2441386

Computational Investigation about the Effects of Solvent Polarity and Chalcogen Element Electronegativity on ESIPT Behaviors for the Et2N-Substituted Flavonoid

Tuo Chang, Fang Yang and Tangyan Chen

Molecules, 2024, 29, 2957
DOI: 10.3390/molecules29132957

Solvent polarity dependent photo-induced excited state intramolecular proton transfer for triphenylamine centered bis unsymmetrical azine (TPOV): A computational study

Zhe Tang, Shuyue Wang, Xiaochen Wang, Binbin Fan, Qingfeng Wei and Jinfeng Zhao

Journal of Molecular Structure, 2025, 1319, 139474
DOI: 10.1016/j.molstruc.2024.139474

Theoretical insights on the double ESIPT mechanism and fluorescence properties of H2BIo chromophore

Dan Zhang, Xiaoyang Liu, Yingrui Yin, Zuzhi Chen, Mingli Wang, Jianhui Han and Yunfan Yang

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2025, 331, 125795
DOI: 10.1016/j.saa.2025.125795

Theoretical insights into solvent‐polarity‐associated excited state behaviors for a novel 2‐hydroxy‐1‐naphthaldehyde‐triphenylamine (TPHY) fluorophore: A TDDFT study

Mengmeng Hou, Meiyi Zhang, Jinfeng Zhao, Liang Yang and Zhe Tang

J Chinese Chemical Soc, 2024, 71, 1036
DOI: 10.1002/jccs.202400072

Computational detangling chalcogen elements substitutions associated ESDPT mechanism for oxazolinyl-substituted hydroxyfluorene derivatives

Jiahe Chen and Jinfeng Zhao

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2025, 328, 125493
DOI: 10.1016/j.saa.2024.125493

Theoretical exploring effects of solvent polarity and atomic electronegativity on excited state behaviour for BY4TP fluorophore

Liang Yang, Lu Feng, Mingwei Wang, Jinfeng Zhao, Xiaoxiao Li and Mengmeng Hou

Molecular Physics, 2024, 122
DOI: 10.1080/00268976.2024.2326574

Effects of oxygen family elements on electron-withdrawing nitryl-substituted 2-(2’-hydroxyphenyl)benzazole derivatives: a theoretical investigation

Ao Gao, Mingwei Wang, Yufu Deng, Haohua Zhang, Zhe Tang and Jinfeng Zhao

Molecular Physics, 2025, 123
DOI: 10.1080/00268976.2024.2346634

Theoretical explorations about excited-state behaviours associated with solvent polarity effects for 1,5-dihydroxy-2,6-diphenylanthraquinone fluorophore

Xiangyi Luo, Jiahe Chen, Hongyu Lin and Guoqing Liu

Molecular Physics, 2025
DOI: 10.1080/00268976.2025.2485266

Computational exploration of ESIPT mechanism associated with chalcogen substitutions for BTAP derivatives in different solvents

Chang Liu, Zibo Shen, Jinfeng Zhao, Wei Hua and Jiahe Chen

Journal of Molecular Liquids, 2025, 428, 127548
DOI: 10.1016/j.molliq.2025.127548

Theoretical explorations about solvent polarity associated excited state proton transfer behaviour for 2-benzoxazol-2-yl-6-triethylsilanylethynyl-phenol fluorophore

Shiwen Gao, Yuhan Zhao, Lu Feng, Mingwei Wang, Jiahe Chen and Jinfeng Zhao

Molecular Physics, 2024, 122
DOI: 10.1080/00268976.2024.2325050

Theoretical insights into solvent polarity associated ESIPT behaviour for 2-(benzo[d]thiazol-2-yl)-4-(diphenylamino)phenol fluorophore

Chaozheng Li, Rivaille Liu and Hao Dong

Molecular Physics, 2025
DOI: 10.1080/00268976.2025.2471511

Effects of substituted chalcogen atoms on excited state proton transfer reaction for 2,5‐bis(benzoxazole‐2‐yl)‐thiophene‐3,4‐diol derivatives: A theoretical study

Jiahe Chen and Jinfeng Zhao

J Chinese Chemical Soc, 2024, 71, 1062
DOI: 10.1002/jccs.202400174

Insights into oxygen-substituted hydrogen bonding effects and ESIPT processes for 3,7-dihydroxy-4-oxo-2-phenyl-chroman-8-carbaldehyde fluorophores: a computational study

Qi Zhen, Shufan Wang, Xia Liu and Jiahe Chen

Molecular Physics, 2025
DOI: 10.1080/00268976.2025.2467178

A theoretical exploration of the influence of oxygen element on photo-induced behaviours for flavonoid derivatives with Me 2 N substitution

Junping Xiao, Zishan Peng, Ang Liu and Xinrui Chen

Molecular Physics, 2024
DOI: 10.1080/00268976.2024.2425056

Insights into the solvent-polarity-associated hydrogen bonding interactions and ESIPT reactions for DBOX fluorophore: a theoretical investigation

Chaozheng Li, Lu Feng and Rivaille Liu

Molecular Physics, 2024, 122
DOI: 10.1080/00268976.2024.2341980

Deciphering the Differential Origin of Hydrogen Bonds in the Normal and Tautomer Forms of 7‐Azaindole:Piperidin‐2‐one Hydrogen‐Bonded Complex: Excited‐State Double Proton Transfer

Bijan K. Paul

Advcd Theory and Sims, 2024, 7
DOI: 10.1002/adts.202400352

Insights into photo-induced hydrogen bonding effects and ESIPT processes for 5-benzooxazol-2-yl-[1,1’,3’,1’]terphenyl-4’-ol derivatives: a computational study

Qi Zhen, Huiyun Shi, Yong Wen and Jiahe Chen

Molecular Physics, 2025
DOI: 10.1080/00268976.2025.2486732

Theoretical study on the relationship between ESIPT process and solvent of 9,10-dihydroxybenzo[h]quinolone

Liangyue Cheng and Alexander G. Cherednichenko

Journal of Photochemistry and Photobiology A: Chemistry, 2025, 460, 116121
DOI: 10.1016/j.jphotochem.2024.116121

Theoretical exploration on excited state behaviors for 2‐(1H‐benzo[d]imidazole‐2‐yl)‐6‐(benzo[d]‐thiazol‐2‐yl)‐4‐bromophenol in nonpolar and polar solvents

Xiaoyi Fu, Jiahe Chen, Qing Wang, Wenjing Xu and Jinfeng Zhao

J Chinese Chemical Soc, 2025, 72, 367
DOI: 10.1002/jccs.202400328

Theoretical Study on ESIPT for NHBQ‐NO2 and NHBQ‐NH2: A DFT/TDDFT Study

Wen Zeng, Wenlong Shao, Jinfeng Zhao and Jiahe Chen

J of Physical Organic Chem, 2025, 38
DOI: 10.1002/poc.4680

Recent advancements over the past four years in ESIPT-based organic lasers

Hossein Roohi

Dyes and Pigments, 2025, 239, 112721
DOI: 10.1016/j.dyepig.2025.112721

Insights into solvent‐polarity‐dependent excited state behaviors for EDBT fluorophore: A computational study

Junping Xiao, Ang Liu, Zishan Peng and Xinrui Chen

J Chinese Chemical Soc, 2025
DOI: 10.1002/jccs.70011

Computational insights into solvent polarity associated excited state behaviour for 2-(1H-benzoimidazol-2-yl)−5-diethylamino-phenyl fluorophore

Yuhan Zhao, Ao Gao, Lai Jiang, Jinfeng Zhao, Yihan Wang and Jiahe Chen

Molecular Physics, 2025, 123
DOI: 10.1080/00268976.2024.2370431

Theoretical study on the kinetic control mechanism of ESIPT for the photocyclization of diarylethylethene derivatives

Dan Zhang, Yingrui Yin, Jiashuo Yang, Mingli Wang and Yunfan Yang

Journal of Luminescence, 2025, 281, 121211
DOI: 10.1016/j.jlumin.2025.121211