H-Bonding on spin centres enhances spin–spin coupling for organic diradicals

Francis Kirby B. Burnea, Yeonsig Nam and Jin Yong Lee

J. Mater. Chem. C, 2020, 8, 3402
DOI: 10.1039/C9TC05820F

The effect of hetero-atoms on spin exchange coupling pathways (ECPs): a computational investigation

Suranjan Shil, Debojit Bhattacharya, Anirban Misra, Yenni P. Ortiz and Douglas J. Klein

Phys. Chem. Chem. Phys., 2023, 25, 14786
DOI: 10.1039/D3CP00394A

Enhancing magnetic coupling through protonation of benzylideneaniline-bridged diradicals and comparison with stilbene- and azobenzene-based diradicals

Fengying Zhang, Yiwei Feng, Xinyu Song and Yuxiang Bu

RSC Adv., 2022, 12, 31442
DOI: 10.1039/D2RA05115J

Metallocene-coupled cumulenes: a quest for chiral single-molecule magnets

Soumik Das, Anirban Misra and Suranjan Shil

Phys. Chem. Chem. Phys., 2023, 25, 11816
DOI: 10.1039/D3CP00194F

Conjugated coupler curvature enhances magnetic spin coupling in π-diradicals

Shaofen Yu, Yamin Song, Yuxiang Bu and Xinyu Song

New J. Chem., 2023, 47, 19243
DOI: 10.1039/D3NJ04147F

Magnetic and transport properties of conjugated and cumulated molecules: the π-system enlightens part of the story

Prodipta Sarbadhikary, Suranjan Shil and Anirban Misra

Phys. Chem. Chem. Phys., 2018, 20, 9364
DOI: 10.1039/C7CP06113G

Effective modulation of intramolecular ferromagnetic interaction of diradicals by functionalization of cross-conjugated coupler

Francis Kirby B. Burnea, Kyoung Chul Ko and Jin Yong Lee

Phys. Chem. Chem. Phys., 2018, 20, 20688
DOI: 10.1039/C8CP03689F

Toward Molecular Magnets of Organic Origin via Anion−π Interaction Involving m-Aminyl Diradical: A Theoretical Study

Debojit Bhattacharya, Suranjan Shil, Anirban Misra, Laimutis Bytautas and Douglas J. Klein

J. Phys. Chem. A, 2016, 120, 9117
DOI: 10.1021/acs.jpca.6b09666

Tuning the Spin Coupling Interactions in the Nitroxide‐Based Bisphenol‐Like Diradicals

Meiyu Song, Xinyu Song and Yuxiang Bu

ChemPhysChem, 2017, 18, 2487
DOI: 10.1002/cphc.201700731

Assessment of DFT Functionals for Predicting the Magnetic Exchange Coupling Constants of Nonalternant Hydrocarbon Diradicals: The Role of Hartree–Fock Exchange

Suranjan Shil

J Comput Chem, 2025, 46
DOI: 10.1002/jcc.27531

Cobaltocene-Coupled Cumulene: A Perspective on Chiral Magnet and Spintronics Device Design

Suranjan Shil and Sabyasachi Sen

Inorg. Chem., 2020, 59, 16905
DOI: 10.1021/acs.inorgchem.0c01825

Magnetic Modulation in Heteroallene and Heterocumulene Based tert‐butyl Nitroxide Diradicals: Spin Delocalization and Conformation Play Crucial Roles

Prodipta Sarbadhikary and Anirban Misra

ChemPhysChem, 2021, 22, 1379
DOI: 10.1002/cphc.202100161

Protonation-Enhanced Antiferromagnetic Couplings in Azobenzene-Bridged Diradicals

Fengying Zhang, Xinyu Song and Yuxiang Bu

J. Phys. Chem. C, 2017, 121, 17160
DOI: 10.1021/acs.jpcc.7b06429

Theoretical insights into the magneto-structural correlation: Comparison between series of copper(I) and silver(I) metal complexes with nitronyl nitroxide radicals

Jiangen Huang, Yin-Feng Wang, Guangpei Zhou, Jia Li and Zhi-Ru Li

Computational and Theoretical Chemistry, 2018, 1141, 53
DOI: 10.1016/j.comptc.2018.08.008

A Perspective on Designing Chiral Organic Magnetic Molecules with Unusual Behavior in Magnetic Exchange Coupling

Prodipta Sarbadhikary, Suranjan Shil, Anirban Panda and Anirban Misra

J. Org. Chem., 2016, 81, 5623
DOI: 10.1021/acs.joc.6b00943

Theoretical insights into the effect of heterocycles of the molecular framework on photochromic magnetic properties of diarylethene compounds

Jiangen Huang, Yin‐Feng Wang, Ling Xu, Yun‐Meng Liu, Guangpei Zhou, Jia Li and Zhi‐Ru Li

J of Physical Organic Chem, 2019, 32
DOI: 10.1002/poc.3973

Effect of deprotonation on the magnetic exchange coupling constant of fluorene‐based verdazyl diradical: A computational study

Suranjan Shil

Int J of Quantum Chemistry, 2018, 118
DOI: 10.1002/qua.25543

Proton-Transfer-Regulated Magnetic Spin Couplings in Nitroxide-Functionalized Porphycene Diradicaloids

Qi Wang, Xinyu Song, Ping Li and Yuxiang Bu

J. Phys. Chem. C, 2019, 123, 10764
DOI: 10.1021/acs.jpcc.9b01221

Redox-Regulated Magnetic Conversions between Ferro- and Antiferromagnetism in Organic Nitroxide Diradicals

Fengying Zhang, Zijun Zhang, Yali Zhao, Chao Du, Yong Li, Jiaqi Gao, Xiaobo Ren, Teng Ma, Boqiong Li and Yuxiang Bu

Molecules, 2023, 28, 6232
DOI: 10.3390/molecules28176232

Core-Modified Porphyrin Diradicals with a C═C Unit: Redox-Driven Magnetic Switching

Meiyu Song, Xinyu Song and Yuxiang Bu

J. Phys. Chem. C, 2017, 121, 21231
DOI: 10.1021/acs.jpcc.7b07326

Antiaromatic Molecules as Magnetic Couplers: A Computational Quest

Suranjan Shil, Debojit Bhattacharya, Anirban Misra and Laimutis Bytautas

J. Phys. Chem. A, 2024, 128, 815
DOI: 10.1021/acs.jpca.3c05784

Intriguing diaza effects on magnetic coupling characteristics in diaza‐benzo[k]tetraphene‐bridged nitroxide diradicals

Fengying Zhang, Qi Luo, Xiufang Song, Xinyu Song and Yuxiang Bu

Int J of Quantum Chemistry, 2018, 118
DOI: 10.1002/qua.25693

Dibenzohexacene: Stabilization Through Additional Clar Sextets

Elias C. Rüdiger, Matthias Müller, Silke Koser, Frank Rominger, Jan Freudenberg and Uwe H. F. Bunz

Chemistry A European J, 2018, 24, 1036
DOI: 10.1002/chem.201704103

Performance of range‐separated hybrid exchange–correlation functionals for the calculation of magnetic exchange coupling constants of organic diradicals

Suranjan Shil and Carmen Herrmann

J Comput Chem, 2018, 39, 780
DOI: 10.1002/jcc.25153

Strong Ferromagnetic Coupling between Co and Co2+ with Odd Electron (Anti)aromatic Radicals via Noncovalent Interaction

Muskan, Debojit Bhattacharya and Suranjan Shil

J. Phys. Chem. A, 2025, 129, 4426
DOI: 10.1021/acs.jpca.5c01107

Intramolecular Proton Transfer Modulation of Magnetic Spin Coupling Interaction in Photochromic Azobenzene Derivatives with an Ortho-Site Hydroxyl as a Modulator

Rabia Malik and Yuxiang Bu

J. Phys. Chem. A, 2022, 126, 9165
DOI: 10.1021/acs.jpca.2c05231

Effect of radical groups on the magnetic properties of [7]helicene derivatives: a DFT computational study

Alyona A. Starikova, Maxim G. Chegerev and Andrey G. Starikov

Struct Chem, 2025, 36, 609
DOI: 10.1007/s11224-024-02398-y