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

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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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S. Tseplina

Institute of Molecular and Crystal Physics, Ufa Federal Research Center, Russian Academy of Sciences

编辑信件的主要联系方式.
Email: SN_Tseplina@mail.ru
俄罗斯联邦, Ufa

E. Tseplin

Institute of Molecular and Crystal Physics, Ufa Federal Research Center, Russian Academy of Sciences

Email: SN_Tseplina@mail.ru
俄罗斯联邦, Ufa

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2. Fig. 1. (a) Optical absorption spectrum of p-aminothiophenol in n-hexane solution; insert – low-energy part of the spectrum with concentration increased by 3 times, decomposed into Gaussian curves; (b) calculation by PCM TDDFT B3LYP/6-311+G(d,p) method of the electronic spectrum of p-aminothiophenol molecule in n-hexane; the upper part of the figure shows the geometric structure of the molecule optimized for total energy.

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3. Fig. 2. (a) Optical absorption spectrum of p-aminothiophenol in methanol solution, with decomposition of the low-energy part of the spectrum into Gaussian curves; (b) calculation by the PCM TDDFT B3LYP/6-311+G(d,p) method in methanol solution of the electronic spectrum of the hydrogen complex of the p-aminothiophenol molecule with two methanol molecules; the upper part of the figure shows the geometric structure of the calculated hydrogen complex optimized for the total energy.

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