石油化工高等学校学报2024，Vol.37Issue(2)：24-30,7.DOI:10.12422/j.issn.1006-396X.2024.02.004
凯库勒烯芳香性及光诱导电荷转移物理机制研究
Aromaticity of Kekulene and Physical Mechanism of Photoinduced Charge Transfer
摘要
Abstract
Aromaticity is one of the important chemical properties of aromatic compounds.Clarifying the aromaticity of a clearly ring-conjugated system is crucial for understanding the chemical reactivity and stability of the system.A detailed study of the aromaticity,one-photon absorption(OPA),two-photon absorption(TPA)spectra,and electron transfer properties of Kekulene was carried out through quantum chemical calculations and wave function analysis.The aromaticity of different benzene rings in the molecule was quantitatively analyzed through multicenter bond indices and AV1245 indices.The aromaticity of Kekulene was studied through various methods such as electron localization function(ELF),localized orbital locator(LOL),magnetic susceptibility current,and isotropic chemical shielding surface(ICSS).The electron transfer processes of OPA and TPA transitions were visualized through charge difference density(CDD)analysis.The results showed that the aromaticity of rings 1 and 2 was significantly stronger than that of rings 3 and 4.The π electrons of ELF and LOL can be highly delocalized on both sides of the first ring and form a loop.The OPA spectrum has excited states with higher transition dipole moments,which are more likely to become intermediate states in the TPA process.The research results can provide effective theoretical methods and application approaches for the aromaticity of different systems.关键词
芳香性/电子离域/磁感应电流/ICSS/电子跃迁Key words
Aromatic/Electron delocalization/Magnetically induced current/ICSS/Electronic transition分类
化学化工引用本文复制引用
冯伟键,邹怡,王金刚..凯库勒烯芳香性及光诱导电荷转移物理机制研究[J].石油化工高等学校学报,2024,37(2):24-30,7.基金项目
辽宁省自然科学基金面上项目(2022-MS-363) （2022-MS-363）
辽宁省教育厅基本科研面上项目(LJKMZ20220735). （LJKMZ20220735）
