X-Ray Spectral and Quantum Chemical Study of the Electronic Structure of Thiacalix[4]-arenes and Their Acyclic Analogs | Sciact - CRIS-system of Boreskov Institute of Catalysis

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

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	A. V. Nikolaev Institute of Inorganic Chemistry, Siberian Division, Russian Academy of Sciences, Novosibirsk, Russia
2	Novosibirsk State University, Novosibirsk, Russia
3	G. K. Boreskov Institute of Catalysis, Siberian Division, Russian Academy of Sciences, Novosibirsk, Russia
4	Institute of Organic Chemistry, National Academy of Sciences of Ukraine, Kiev, Ukraine

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.

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

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

Submitted:	Apr 2, 2013
Published print:	Sep 1, 2013
Published online:	Nov 29, 2013

Web of science	WOS:000327898500010
Scopus	2-s2.0-84890461738
Elibrary	21900928
AN	2013:1861552
CAN	162:136413