Transient changes in aromaticity and their effect on excited-state proton transfer reactions

被引：6

作者：

Arpa, Enrique M. ^{[1
]}

Durbeej, Bo ^{[1
]}

机构：

[1] Linkoping Univ, IFM, Div Theoret Chem, SE-58183 Linkoping, Sweden

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2022年 / 24卷 / 19期

基金：

瑞典研究理事会;

关键词：

INDEPENDENT CHEMICAL-SHIFTS; ORGANIC-PHOTOCHEMISTRY; MOLECULAR MOTORS; TRANSFER ESIPT; ANTIAROMATICITY; PHOTOPHYSICS; PERFORMANCE; INDEXES; DRIVEN; NICS;

D O I：

10.1039/d2cp00494a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The common approach to investigate the impact of aromaticity on excited-state proton transfer by probing the (anti)aromatic character of reactants and products alone is scrutinized by modelling such reactions involving 2-pyridone. Thereby, it is found that energy barriers can be strongly influenced by transient changes in aromaticity unaccounted for by this approach, particularly when the photoexcited state interacts with a second excited state. Overall, the modelling identifies a pronounced effect overlooked by most studies on this topic.

引用

页码：11496 / 11500

页数：5

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