Low-Energy Excited Singlet States of para-Aminothiophenol in Methanol and n-Hexane Solutions.
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| Title: | Low-Energy Excited Singlet States of para-Aminothiophenol in Methanol and n-Hexane Solutions. |
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| Authors: | Tseplina, S. N.1 (AUTHOR) SN_Tseplina@mail.ru, Tseplin, E. E.1 (AUTHOR) |
| Source: | High Energy Chemistry. Aug2024, Vol. 58 Issue 4, p369-374. 6p. |
| Subjects: | Hexane, Electronic spectra, Methanol, Optical spectra, Light absorption, Excited states |
| 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. [ABSTRACT FROM AUTHOR] |
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| Database: | Engineering Source |
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| 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. [ABSTRACT FROM AUTHOR] |
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| ISSN: | 00181439 |
| DOI: | 10.1134/S001814392470036X |
