Vibronic Assignments of Isomeric Trimethylbenzyl Radicals : Revisited

Bulletin of the Korean chemical society

Eun Hye Yi¹  Sang Kuk Lee¹  Young Wook Yoon¹ 

关键词: Spectroscopy;    Trimethylbenzyl radicals;    Vibronic spectrum;    Substituent effect;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

The vibronic emission spectra of isomeric trimethylbenzyl radicals were reassigned based on substituent effect on electronic transition energy as well as ab initio calculation of the benzyl radical. The electronic transition energy of three isomeric jet-cooled trimethylbenzyl radicals produced by corona discharge of 1,2,3,5- tetramethylbenzene were analyzed using the empirical data of three isomeric methylbenzyl radicals. Calculated data were obtained by summing up the shifts measured from methylbenzyl radicals as well as taking the position and alignment of substituents on the benzene ring into account. The revised assignments show better agreement with observation, and rationalize the validity of the model developed to explain the substituent effect on electronic transition energy of benzyl radicals.

【 授权许可】

Unknown