X-Ray Spectral and Quantum Chemical Study of the Electronic Structure of Thiacalix[4]-arenes and Their Acyclic Analogs
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: 2013,
Volume: 54,
Number: 5,
Pages: 907-916
Pages count
: 10
DOI:
10.1134/S0022476613050107
|
| Tags |
DFT method, thiacalix[4]arenes, X-ray emission spectroscopy, X-ray photoelectron spectroscopy |
| Authors |
Kryuchkova N.A.
1,2
,
Lavrukhina S.A.
1
,
Kostin G.A.
1,2
,
Mazalov L.N.
1,2
,
Torgov V.G.
1
,
Kalinkin A.V.
3
,
Drapailo A.B.
4
|
| Affiliations |
| 1 |
Nikolaev Institute of Inorganic Chemistry SB RAS
|
| 2 |
Novosibirsk State University
|
| 3 |
Boreskov Institute of Catalysis SB RAS
|
| 4 |
Institute of Organic Chemistry of the NAS of Ukraine
|
|
An X-ray photoelectron and X-ray emission study of the charge state of thiacalix[4]arenes is performed with a comparison with the data of quantum chemical calculations. Relaxation corrections between the Kohn-Sham orbital energies calculated by the DFT method and experimental parameters of the X-ray emission and photoelectron spectra of the studied compounds are estimated. It is shown that the formation of a cyclic aromatic system in thiacalixarenes results in a decrease in the energy of orbitals involving p-π interactions of the bridging sulfur atoms and aromatic moieties, which determines the features of the X-ray emission spectra of the studied compounds.