XES and Quantum Chemical Investigation of the Electronic Structure of Phthalocyanine Complexes MPcH16 and MPcF16 with M = Cu, Co
Science 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: 2011,
Volume: 52,
Number: Supplement,
Pages: S21-S35
Pages count
: 15
DOI:
10.1134/S0022476611070031
|
| Authors |
Semushkina G.I.
1
,
Mazalov L.N.
1,3
,
Kryuchkova N.A.
1,3
,
Boronin A.I.
2,3
,
Gulyaev R.V.
2
,
Basova T.V.
1
,
Plyashkevich V.A.
1
|
| Affiliations |
| 1 |
Nikolaev Institute of Inorganic Chemistry SB RAS
|
| 2 |
Boreskov Institute of Catalysis SB RAS
|
| 3 |
Novosibirsk State University
|
|
The X-ray spectroscopy and X-ray electron study of the electronic structure of unsubstituted phthalocyanines MPcH16 and hexadecafluorophthalocyanines MPcF16 with M = Cu, Co is reported. Quantum-chemical calculation of the electronic structure of these compounds was performed. The calculation was used to analyze the metal-ligand electronic interaction in the complexes. The theoretically calculated energy position and composition of the highest occupied molecular orbitals were compared with experimental data obtained from X-ray fluorescence spectra.