Nature of dual fluorescence of 4-(N,N-dimethylamino)benzonitrile and related compounds

被引：0

作者：

Khimich, M. N. ^{[1
]}

Volchkov, V. V. ^{[1
]}

Melnikov, M. Ya. ^{[1
]}

机构：

[1] Lomonosov Moscow State Univ, Dept Chem, Build 3,1 Leninskie Gory, Moscow 119991, Russia

来源：

RUSSIAN CHEMICAL BULLETIN | 2025年 / 74卷 / 03期

关键词：

structural relaxation; intramolecular charge transfer; twisting; twisted intramolecular charge transfer (TICT); 4-(<italic>N; N</italic>-dimethylamino)benzonitrile; (DMABN); time-dependent density functional theory TDDFT; method xMCQDPT; INTRAMOLECULAR CHARGE-TRANSFER; ABSENCE;

D O I：

10.1007/s11172-025-4560-3

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The structure, spectral-luminescent, and electrical properties of 4-(N,N-dimethylamino)-benzonitrile and a number of related compounds in the ground and lower electronically excited states were studied by quantum chemical methods (DFT, TDDFT, and xMCQDPT2 with inclusion of the solvent effect using the SMD and DPCM models). It was shown that the characteristic dual fluorescence in those systems can be attributed to emission from two lowest-energy singlet electronically excited states with different electrostatic characteristics and molecular geometers, viz., the flat state B (short-wavelength band) and the state A of higher polarity, where the substituted amino group is twisted with respect to the benzene ring. Both states are formed upon significant redistribution of the electron density, which precludes their identification as the charge-transfer state (A) and the locally excited state (B).

引用

页码：664 / 672

页数：9

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