Electronic Structure of Functionalized Thia- and Calix[4]Arenes Full article
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Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| 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 | ||||||
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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 WOS Scopus РИНЦ AN OpenAlex
Electronic Structure of Functionalized Thia- and Calix[4]Arenes
Journal of Structural Chemistry. 2017. V.58. N5. P.866-875. DOI: 10.1134/S0022476617050031 WOS Scopus РИНЦ AN OpenAlex
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/JSC20170503RSCI РИНЦ OpenAlex
Электронное строение функционализированных тиа- и каликс[4]аренов
Журнал структурной химии. 2017. Т.58. №5. С.904-914. DOI: 10.15372/JSC20170503RSCI РИНЦ OpenAlex
Dates:
| Submitted: | Dec 27, 2016 |
| Published print: | Sep 1, 2017 |
| Published online: | Oct 23, 2017 |
Identifiers:
| Web of science: | WOS:000413452300003 |
| Scopus: | 2-s2.0-85032018857 |
| Elibrary: | 31144272 |
| Chemical Abstracts: | 2017:1707922 |
| OpenAlex: | W2765516369 |