Work

Low-energy excited singlet states of para-aminothiophenol in methanol and n-hexane solutions

Year: 2024

Type: article

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.

Source: High Energy Chemistry

DOI: 10.31857/s0023119324040032

Authors: S. N. Tseplina, E. E. Tseplin

Institutions: Russian Academy of Sciences, Institute of Physics of Molecules and Crystals

Language: English

Topic: Photochemistry and Electron Transfer Studies

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: bronze

OpenAlex ID: W4405806979

FWCI:

Cites: 27

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Related to: 10