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X-Ray Spectral and Quantum Chemical Study of the Electronic Structure of Thiacalix[4]-arenes and Their Acyclic Analogs Full article

Общее Language: Английский, Genre: Full article,
Status: Published, Source type: Translated
Journal Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779
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
Authors Kryuchkova N.A. 1,2 , Lavrukhina S.A. 1 , Kostin G.A. 1,2 , Mazalov L.N. 1,2 , Torgov V.G. 1 , Kalinkin A.V. 3 , Drapailo A.B. 4
Affiliations
1 Nikolaev Institute of Inorganic Chemistry SB RAS
2 Novosibirsk State University
3 Boreskov Institute of Catalysis SB RAS
4 Institute of Organic Chemistry of the NAS of Ukraine

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 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
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 publication_identifier_short.rinz_identifier_type
Dates:
Submitted: Apr 2, 2013
Published print: Sep 1, 2013
Published online: Nov 29, 2013
Identifiers:
publication_identifier.wos_identifier_type WOS:000327898500010
publication_identifier.scopus_identifier_type 2-s2.0-84890461738
publication_identifier.rinz_identifier_type 21900928
publication_identifier.accession_number_identifier_type 2013:1861552
publication_identifier.chemical_accession_number_identifier_type 162:136413
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