Structures and spectral properties of 5-phenyl-5H-benzo[b]phosphindole 5-oxide and its substituted derivatives: The substitutional effect study based on density functional theory calculations

Chi, Xin; Luo, Ling; Wu, Lu; Ren, Linyuan; Lin, Jin; Zhang, Yuexing; Zeng, Ming‐Hua

doi:10.1016/j.molstruc.2020.129401

Cited by 3 publications

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“…Studying the structures and properties of heterocyclic compounds is the basis for developing their applications. Vibrational spectrum such as IR spectrum is very useful to characterize molecular structure and electronic state (17)(18)(19)(20)(21). On the one hand, the characteristic IR peaks of some functional groups were used to determine the existence of such groups in the molecule.…”

Section: Introductionmentioning

confidence: 99%

Infrared, Electronic Absorption and Emission Spectra of Tris (4‐methyl‐1‐(1‐ methyl‐1H‐benzo [d] imidazol‐2‐yl)‐4H‐benzo [d]imidazo[1,5‐a]imidazol‐3‐yl) methyl: Roles of Molecular Electronic States and Axial Substitution

Liu

Zhang

Liu

et al. 2021

Photochem & Photobiology

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In order to comparing and explaining the experimental infrared, electronic absorption and emission spectra of tris ( 4 L6), density functional theory calculations were performed to systematically study the spectral properties of several species with different electronic states (L6 + , L6 and HL6 + ), as well as the axial substituted derivative with methoxy group (L6-OCH 3 ). The main peaks in the vibrational, electronic absorption and emission spectra were assigned in detail. Roles of molecular electronic states and axial substitution on the spectral properties are revealed. The calculated spectra are compared with experimental results to distinguish the nature of L6 in crystal and solvent. This work combing experiment and theoretical calculations would be good example for clarifying molecular electronic states and, thus, promising the practice application of such kind of novel molecules.

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Section: Introductionmentioning

confidence: 99%