Standard

Electronic structure of functionalized thia- and calix[4]arenes. / Mazalov, L. N.; Lavrukhina, S. A.; Fedorenko, A. D. et al.

In: Journal of Structural Chemistry, Vol. 58, No. 5, 01.09.2017, p. 866-875.

Research output: Contribution to journal › Article › peer-review

Harvard

Mazalov, LN, Lavrukhina, SA, Fedorenko, AD, Semushkina, GI & Kalinkin, AV 2017, 'Electronic structure of functionalized thia- and calix[4]arenes', Journal of Structural Chemistry, vol. 58, no. 5, pp. 866-875. https://doi.org/10.1134/S0022476617050031

APA

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

Vancouver

Mazalov LN, Lavrukhina SA, Fedorenko AD, Semushkina GI, Kalinkin AV. Electronic structure of functionalized thia- and calix[4]arenes. Journal of Structural Chemistry. 2017 Sept 1;58(5):866-875. doi: 10.1134/S0022476617050031

Author

Mazalov, L. N. ; Lavrukhina, S. A. ; Fedorenko, A. D. et al. / Electronic structure of functionalized thia- and calix[4]arenes. In: Journal of Structural Chemistry. 2017 ; Vol. 58, No. 5. pp. 866-875.

BibTeX

@article{1a275c0e749d4b88ac83f82f8f5c00c5,
title = "Electronic structure of functionalized thia- and calix[4]arenes",
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 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.",
keywords = "calix[4]arene phosphine oxides, DFT method, extractant, quantum chemical calculations, thiacalix[4]arene phosphine oxides, X-ray emission spectroscopy, X-ray photoelectron spectroscopy",
author = "Mazalov, {L. N.} and Lavrukhina, {S. A.} and Fedorenko, {A. D.} and Semushkina, {G. I.} and Kalinkin, {A. V.}",
year = "2017",
month = sep,
day = "1",
doi = "10.1134/S0022476617050031",
language = "English",
volume = "58",
pages = "866--875",
journal = "Journal of Structural Chemistry",
issn = "0022-4766",
publisher = "Springer GmbH & Co, Auslieferungs-Gesellschaf",
number = "5",

}

RIS

TY - JOUR

T1 - Electronic structure of functionalized thia- and calix[4]arenes

AU - Mazalov, L. N.

AU - Lavrukhina, S. A.

AU - Fedorenko, A. D.

AU - Semushkina, G. I.

AU - Kalinkin, A. V.

PY - 2017/9/1

Y1 - 2017/9/1

N2 - 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.

AB - 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.

KW - calix[4]arene phosphine oxides

KW - DFT method

KW - extractant

KW - quantum chemical calculations

KW - thiacalix[4]arene phosphine oxides

KW - X-ray emission spectroscopy

KW - X-ray photoelectron spectroscopy

UR - http://www.scopus.com/inward/record.url?scp=85032018857&partnerID=8YFLogxK

U2 - 10.1134/S0022476617050031

DO - 10.1134/S0022476617050031

M3 - Article

AN - SCOPUS:85032018857

VL - 58

SP - 866

EP - 875

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 5

ER -

ID: 9874785