对氨基苯硫酚在甲醇和正己烷溶液中的低能激发单态

IF 0.9 4区化学 Q4 CHEMISTRY, PHYSICAL

High Energy Chemistry Pub Date : 2024-07-23 DOI:10.1134/s001814392470036x

S. N. Tseplina, E. E. Tseplin

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引用次数: 0

摘要

摘要获得了对氨基苯硫酚在正己烷和甲醇溶液中的光学吸收光谱。计算采用了 TDDFT B3LYP/6-311+G(d,p) 方法，并考虑了对氨基苯硫酚分子在正己烷中的电子光谱和它在甲醇溶液中与两个甲醇分子的氢键复合物的可极化连续谱模型。根据这些计算，对主要的吸收带进行了解释，结果表明第二激发单线态是由π → σ*电子转变形成的，它对对氨基苯硫酚在这些溶液中的第一吸收带做出了重要贡献。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Low-Energy Excited Singlet States of para-Aminothiophenol in Methanol and n-Hexane Solutions

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Low-Energy Excited Singlet States of para-Aminothiophenol in Methanol and n-Hexane Solutions

Abstract

Optical absorption spectra of para-aminothiophenol in n-hexane and methanol solutions have been obtained. The calculation has been carried out using the TDDFT B3LYP/6-311+G(d,p) method taking into account the polarizable continuum model of the electronic spectra of the p-aminothiophenol molecule in n-hexane and its hydrogen-bonded complex with two methanol molecules in a methanol solution. Based on these calculations, the main absorption bands are interpreted and it is shown that the second excited singlet state is formed by a π → σ* electronic transition, which makes a significant contribution to the first absorption band of p-aminothiophenol in these solutions.

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来源期刊

High Energy Chemistry 化学-物理化学

CiteScore

1.50

自引率

28.60%

发文量

审稿时长

6-12 weeks

期刊介绍： High Energy Chemistry publishes original articles, reviews, and short communications on molecular and supramolecular photochemistry, photobiology, radiation chemistry, plasma chemistry, chemistry of nanosized systems, chemistry of new atoms, processes and materials for optical information systems and other areas of high energy chemistry. It publishes theoretical and experimental studies in all areas of high energy chemistry, such as the interaction of high-energy particles with matter, the nature and reactivity of short-lived species induced by the action of particle and electromagnetic radiation or hot atoms on substances in their gaseous and condensed states, and chemical processes initiated in organic and inorganic systems by high-energy radiation.