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

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 o...

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Bibliographic Details
Published in:Journal of structural chemistry 2017-09, Vol.58 (5), p.866-875
Main Authors: Mazalov, L. N., Lavrukhina, S. A., Fedorenko, A. D., Semushkina, G. I., Kalinkin, A. V.
Format: Article
Language:English
Subjects:
Aromatic compounds
Atomic
Atomic structure
Atomic/Molecular Structure and Spectra
Calixarenes
Chemistry
Chemistry and Materials Science
Density distribution
Electron density
Electronic structure
Electrons
Emission analysis
Inorganic Chemistry
Molecular
Molecular orbitals
Molecular structure
Optical and Plasma Physics
Physical Chemistry
Quantum chemistry
Solid State Physics
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Summary: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 2 p atomic orbitals (AOs) of phosphoryl and hydroxyl moieties and also bridging sulfur 3 p 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.
ISSN:0022-4766
1573-8779
DOI:10.1134/S0022476617050031