Аннотация
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.
Язык оригинала | английский |
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Страницы (с-по) | 268-273 |
Число страниц | 6 |
Журнал | Journal of Molecular Structure |
Том | 1150 |
DOI | |
Состояние | Опубликовано - 15 дек 2017 |