Absorption and Emission Spectra of p-Phenylbenzoyl Methanthiol: Methanol Effect Based on M06-2X Calculations

论文摘要

The absorption and emission spectra, as well as the photolysis mechanism of p-phenylbenzoyl methanthiol in methanol and in gas phase were elucidated in detail based on the molecular structures of the ground states, excited states and their spectroscopic characters. The TD-M062 X calculations demonstrate that the S1 state in gas phase will decompose into SH and p-phenylbenzoyl radical via a barrierless process, but the T1 and T2 do not photolyze. By adding 1 and 2 methanol molecules onto p-phenylbenzoyl methanthiol, the CPCM model can perfectly describe the solvation effects of methanol. Methanol may stabilize the excitation states, but also protects the resulting radical products from recombination.

论文目录

文章来源

类型: 期刊论文

作者: 程学礼

来源: Chinese Journal of Structural Chemistry 2019年03期

年度: 2019

分类: 工程科技Ⅰ辑

专业: 化学

单位: School of Chemistry and Chemical Engineering, Taishan University

基金: jointly supported by the National Natural Science Foundation of China(Nos.21502136 and 51702228),the Natural Science Foundation of Shandong Province(ZR2017LB010),the Scientific Research Initial Foundation for Introduction of Talent of Taishan University(Y-01-2013010)

分类号: O644.1

DOI: 10.14102/j.cnki.0254-5861.2011-2096

页码: 476-482

总页数: 7

文件大小: 998K

下载量: 19

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