Electronic Structure of Functionalized Thia- and Calix[4]Arenes | Sciact - CRIS-система Института катализа

Electronic Structure of Functionalized Thia- and Calix[4]Arenes Научная публикация

Журнал

Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779

Вых. Данные

Год: 2017, Том: 58, Номер: 5, Страницы: 866-875 Страниц : 10 DOI: 10.1134/S0022476617050031

Ключевые слова

calix[4]arene phosphine oxides, DFT method, extractant, quantum chemical calculations, thiacalix[4]arene phosphine oxides, X-ray emission spectroscopy, X-ray photoelectron spectroscopy

Авторы

Mazalov L.N. ^1,3 , Lavrukhina S.A. ¹ , Fedorenko A.D. ¹ , Semushkina G.I. ¹ , Kalinkin A.V. ²

Организации

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

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.

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 CAPlus OpenAlex

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

Поступила в редакцию:	27 дек. 2016 г.
Опубликована в печати:	1 сент. 2017 г.
Опубликована online:	23 окт. 2017 г.

Web of science:	WOS:000413452300003
Scopus:	2-s2.0-85032018857
РИНЦ:	31144272
Chemical Abstracts:	2017:1707922
OpenAlex:	W2765516369

БД	Цитирований
Web of science	1
Scopus	1
РИНЦ	1