Electronic Structure of Functionalized Thia- and Calix[4]Arenes
Full article
| Общее |
Language:
Английский,
Genre:
Full article,
Status:
Published,
Source type:
Translated
|
| Journal |
Journal of Structural Chemistry
ISSN: 0022-4766
, E-ISSN: 1573-8779
|
| 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 |
| Authors |
Mazalov L.N.
1,3
,
Lavrukhina S.A.
1
,
Fedorenko A.D.
1
,
Semushkina G.I.
1
,
Kalinkin A.V.
2
|
| Affiliations |
| 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.