Specific effects of a polar solvent in optical absorption spectra of 1,2-naphthoquinone
- 作者: Tseplin E.E.1, Tseplina S.N.1, Khvostenko O.G.1
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隶属关系:
- Institute of Molecule and Crystal Physics, Ufa Research Center
- 期: 卷 120, 编号 2 (2016)
- 页面: 274-279
- 栏目: Condensed-Matter Spectroscopy
- URL: https://ogarev-online.ru/0030-400X/article/view/165272
- DOI: https://doi.org/10.1134/S0030400X16010203
- ID: 165272
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详细
The optical absorption spectra of 1,2-naphthoquinone in polar (methanol) and nonpolar (n-hexane) solvents are recorded. It is found that the specific effect of a polar solvent, which manifests itself in a hypsochromic shift of the first nπ* band and in a bathochromic shift of the second and third ππ* bands, is caused by the formation of hydrogen bonds between solvent molecules and the molecule under study and, as a result, by a change in the energy gap between the corresponding occupied and unoccupied molecular orbitals. This result is obtained by TDDFT B3LYP/6-311+G(d, p) calculations of electronic spectra, which, in the case of an isolated 1,2-naphthoquinone molecule, reproduce its experimental optical absorption spectra in n-hexane and, in the case of the same molecule forming a complex with methanol molecules by means of hydrogen bonds, reproduce the spectrum of 1,2-naphthoquinone in methanol.
作者简介
E. Tseplin
Institute of Molecule and Crystal Physics, Ufa Research Center
编辑信件的主要联系方式.
Email: tzeplin@mail.ru
俄罗斯联邦, Ufa, Bashkortostan, 450075
S. Tseplina
Institute of Molecule and Crystal Physics, Ufa Research Center
Email: tzeplin@mail.ru
俄罗斯联邦, Ufa, Bashkortostan, 450075
O. Khvostenko
Institute of Molecule and Crystal Physics, Ufa Research Center
Email: tzeplin@mail.ru
俄罗斯联邦, Ufa, Bashkortostan, 450075
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