Electronic structure of functionalized thia- and calix[4]arenes

L. N. Mazalov, S. A. Lavrukhina, A. D. Fedorenko, G. I. Semushkina, A. V. Kalinkin

Результат исследования: Научные публикации в периодических изданияхстатья

1 Цитирования (Scopus)

Аннотация

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 TCPO 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 2p atomic orbitals (AOs) of phosphoryl and hydroxyl moieties and also bridging sulfur 3p AOs, which indicates the bifunctionality of the considered extractant molecules. The mutual effect of the lower and upper rims of CPOs and TCPOs as well as the effect of their structures on the electron density distribution over calixarene molecules is investigated.

Язык оригиналаанглийский
Страницы (с-по)866-875
Число страниц10
ЖурналJournal of Structural Chemistry
Том58
Номер выпуска5
DOI
СостояниеОпубликовано - 1 сен 2017

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  • Цитировать

    Mazalov, L. N., Lavrukhina, S. A., Fedorenko, A. D., Semushkina, G. I., & Kalinkin, A. V. (2017). Electronic structure of functionalized thia- and calix[4]arenes. Journal of Structural Chemistry, 58(5), 866-875. https://doi.org/10.1134/S0022476617050031