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Electronic Structure of Functionalized Thia- and Calix[4]Arenes 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: 2017, Volume: 58, Number: 5, Pages: 866-875 Pages count : 10 DOI: 10.1134/S0022476617050031
Tags calix[4]arene phosphine oxides, DFT method, extractant, quantum chemical calculations, thiacalix[4]arene phosphine oxides, X-ray emission spectroscopy, X-ray photoelectron spectroscopy
Authors Mazalov L.N. 1,3 , Lavrukhina S.A. 1 , Fedorenko A.D. 1 , Semushkina G.I. 1 , Kalinkin A.V. 2
Affiliations
1 Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2 Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
3 Novosibirsk National Research State University, Russia

Abstract: The electronic structure of calix[4]arene phosphine oxides (CPO) and thiacalix[4]arene phosphine oxides (TCPO) is studied by X-ray photoelectron and emission spectroscopy and quantum chemical methods. The electron density distribution over atoms contained in CPO and ТCPO is analyzed. The structure of higher occupied molecular orbitals (HOMO) is examined. It is shown that HOMOs of these compounds mainly consist of contributions of oxygen 2 p atomic orbitals (AOs) of phosphoryl and hydroxyl moieties and also bridging sulfur 3 p АОs, which indicates the bifunctionality of the considered extractant molecules. The mutual effect of the lower and upper rims of CPOs and ТCPOs as well as the effect of their structures on the electron density distribution over calixarene molecules is investigated.
Cite: Mazalov L.N. , Lavrukhina S.A. , Fedorenko A.D. , Semushkina G.I. , Kalinkin A.V.
Electronic Structure of Functionalized Thia- and Calix[4]Arenes
Journal of Structural Chemistry. 2017. V.58. N5. P.866-875. DOI: 10.1134/S0022476617050031 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
ArticleLinkType.TRANSLATED_TO_ORIGINAL: Мазалов Л.Н. , Лаврухина С.А. , Федоренко А.Д. , Семушкина Г.И. , Калинкин А.В.
Электронное строение функционализированных тиа- и каликс[4]аренов
Журнал структурной химии. 2017. Т.58. №5. С.904-914. DOI: 10.15372/JSC20170503 publication_identifier_short.rsci_identifier_type publication_identifier_short.rinz_identifier_type
Dates:
Submitted: Dec 27, 2016
Published print: Sep 1, 2017
Published online: Oct 23, 2017
Identifiers:
publication_identifier.wos_identifier_type WOS:000413452300003
publication_identifier.scopus_identifier_type 2-s2.0-85032018857
publication_identifier.rinz_identifier_type 31144272
publication_identifier.accession_number_identifier_type 2017:1707922
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