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
收藏
页码：11496 / 11500
页数：5
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