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Effects of Electron Donating Ability of Substituents and Molecular Conjugation on the Electronic Structures of Organic radicals

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Chemical Research in Chinese Universities 2023年第2期39卷 202-207页

作者： LI Pengyuan FENG Lu LI Guangyue BAI Fuquan International Joint Research Laboratory of Nano-Micro Architecture Chemistry Institute of Theoretical Chemistry and College of ChemistryJilin UniversityChangchun130021P.R.China College of Chemical Engineering North China University of Science and TechnologyTangshan063210P.R.China International Innovation Center for Forest Chemicals and Materials Nanjing Forestry UniversityNanjing210037P.R.China

The geometries and electronic structures of a series of electron donor-acceptor radical molecules have been studied theoretically.The computational results show that the introduction of substituents with strong electron donating ability into tri-(2,4,6-trichlorophenyl)methyl(TTM)radicals enables the radical molecules to form the non-Aufbau electronic structure.The difficulty of forming the non-Aufbau electronic structure decreases with the enhancement of the electron donating ability of the substituent,but the expansion of the molecular conjugated system is not conducive to the formation.The hybridization of different fragments in molecular orbitals results in the disproportionation of orbital energy level and forms a staggered energy level structure.The electronic structure of radical molecules can be adjusted by substituents and molecular skeleton profoundly,which is a very effective means for molecular design.

关键词： radical emitter Non-Aufbau electronic structure Molecular orbital characteristics Density functional theory and time-dependent density functional theory(DFT and TDDFT)

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Stable Boron-Containing Blue-Photoluminescent radicals

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Chinese Journal of Chemistry 2021年第5期39卷 1297-1302页

作者： Zhongtao Feng Yuanyuan Chong Shuxuan Tang Huapeng Ruan Yong Fang Yue Zhao Jun Jiang Xinping Wang State Key Laboratory of Coordination Chemistry School of Chemistry and Chemical EngineeringCollaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjingJiangsu 210093China Hefei National Laboratory for Physical Sciences at the Microscale CAS Center for Excellence in NanoscienceSchool of Chemistry and Materials ScienceUniversity of Science and Technology of ChinaHefeiAnhui 230026China

It is highly urgent to develop synthetic strategies to make new category of stable luminescent radicals with desired emission wavelength.In this study,we have isolated two dioxoborocyclic radicals(3 and 4)by a direct synthetic route.They were characterized by UV,EPR spectroscopy and SQUID measurements.Their structures were obtained by single-crystal X-ray diffraction.Both radicals produce blue-photoluminescence(458 nm for 3 and 478 nm for 4)by radiative decay from higher excited states(D_(2)/D_(3))to the ground state(D_(0))based on theoretical calculation,breaking Kasha rule.The work records a new kind of radical emitters and the first stable radicals with blue emission bands.

关键词： Boron Borocyclic radical radical emitter Blue-photoluminescence X-Ray structure

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