Interatomic Interactions in M2(C8H4O4)2C6H12N2 (M = Zn, Cu, Co, Ni) Metal-Organic Framework Polymers: X-Ray Photoelectron Spectroscopy, QTAIM and ELF Study
Full article
| Common |
Language:
Английский,
Genre:
Full article,
Status:
Published,
Source type:
Original
|
| Journal |
Journal of Molecular Structure
ISSN: 0022-2860
|
| Output data |
Year: 2017,
Volume: 150,
Pages: 268-273
Pages count
: 6
DOI:
10.1016/j.molstruc.2017.08.077
|
| Tags |
Electron Localization Function, MOF, QTAIM, X-ray photoelectron spectra |
| Authors |
Kozlova S.G.
1,2,3
,
Ryzhikov M.R.
1,3
,
Samsonenko D.G.
1,3
,
Kalinkin A.V.
4
|
| Affiliations |
| 1 |
Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Lavrentyev Av., 3, 630090 Novosibirsk, Russian Federation
|
| 2 |
Shukhov Belgorod State Technological University, Kostukova Av., 46, 308012 Belgorod, Russian Federation
|
| 3 |
Novosibirsk State University, Pirogova Street, 2, 630090 Novosibirsk, Russian Federation
|
| 4 |
Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Lavrentyev Av., 5, 630090 Novosibirsk, Russian Federation
|
|
Funding (1)
|
1
|
Russian Science Foundation
|
16-12-10016
|
Interatomic interactions in M2(C8H4O4)2C6H12N2 (M = Co, Ni, Cu, Zn) metal-organic framework polymers have been studied with the methods of quantum chemistry and X-ray photoelectron spectroscopy. Interactions of C6H12N2 molecules and C8H4O4 2− anions with metal atoms are shown to be of closed-shell type. C6H12N2 molecules are positively charged, the value of the charge slightly depends on the type of the metal atoms. M[sbnd]M interactions are described as “intermediate interactions” with some covalence contribution which reaches maximum for the interactions between cobalt atoms. The obtained quantum-chemical data agree with those obtained from photoelectron spectroscopy measurements.