X-Ray Spectral and Quantum Chemical Study of the Electronic Structure of Thiacalix[4]-arenes and Their Acyclic Analogs Full article
Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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Output data | Year: 2013, Volume: 54, Number: 5, Pages: 907-916 Pages count : 10 DOI: 10.1134/S0022476613050107 | ||||||||
Tags | DFT method, thiacalix[4]arenes, X-ray emission spectroscopy, X-ray photoelectron spectroscopy | ||||||||
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Abstract:
An X-ray photoelectron and X-ray emission study of the charge state of thiacalix[4]arenes is performed with a comparison with the data of quantum chemical calculations. Relaxation corrections between the Kohn-Sham orbital energies calculated by the DFT method and experimental parameters of the X-ray emission and photoelectron spectra of the studied compounds are estimated. It is shown that the formation of a cyclic aromatic system in thiacalixarenes results in a decrease in the energy of orbitals involving p-π interactions of the bridging sulfur atoms and aromatic moieties, which determines the features of the X-ray emission spectra of the studied compounds.
Cite:
Kryuchkova N.A.
, Lavrukhina S.A.
, Kostin G.A.
, Mazalov L.N.
, Torgov V.G.
, Kalinkin A.V.
, Drapailo A.B.
X-Ray Spectral and Quantum Chemical Study of the Electronic Structure of Thiacalix[4]-arenes and Their Acyclic Analogs
Journal of Structural Chemistry. 2013. V.54. N5. P.907-916. DOI: 10.1134/S0022476613050107 WOS Scopus РИНЦ
X-Ray Spectral and Quantum Chemical Study of the Electronic Structure of Thiacalix[4]-arenes and Their Acyclic Analogs
Journal of Structural Chemistry. 2013. V.54. N5. P.907-916. DOI: 10.1134/S0022476613050107 WOS Scopus РИНЦ
ArticleLinkType.TRANSLATED_TO_ORIGINAL:
Крючкова Н.А.
, Лаврухина С.А.
, Костин Г.А.
, Мазалов Л.Н.
, Торгов В.Г.
, Калинкин А.В.
, Драпайло А.Б.
Рентгеноспектральное и квантово-химическое изучение электронного строения тиакаликс[4]аренов и их ациклических аналогов
Журнал структурной химии. 2013. Т.54. №5. С.869-878. publication_identifier_short.rsci_identifier_type РИНЦ
Рентгеноспектральное и квантово-химическое изучение электронного строения тиакаликс[4]аренов и их ациклических аналогов
Журнал структурной химии. 2013. Т.54. №5. С.869-878. publication_identifier_short.rsci_identifier_type РИНЦ
Dates:
Submitted: | Apr 2, 2013 |
Published print: | Sep 1, 2013 |
Published online: | Nov 29, 2013 |
Identifiers:
Web of science | WOS:000327898500010 |
Scopus | 2-s2.0-84890461738 |
Elibrary | 21900928 |
AN | 2013:1861552 |
CAN | 162:136413 |