Coordination Numbers and Critical Topology of Hydrocarbons with Z″ = 2

A statistical analysis of molecular coordination numbers for the crystal structures of 316 bisystem hydrocarbons with Z ″ = 2 is carried out. The relationship between coordination numbers, the topological type of networks, and the intermolecular interaction energy calculated by the 6-exp method is s...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Journal of structural chemistry 2020-05, Vol.61 (5), p.742-756
Hauptverfasser: Gridin, D. M., Banaru, A. M.
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
Zusammenfassung:A statistical analysis of molecular coordination numbers for the crystal structures of 316 bisystem hydrocarbons with Z ″ = 2 is carried out. The relationship between coordination numbers, the topological type of networks, and the intermolecular interaction energy calculated by the 6-exp method is studied. It is found that critical networks most often do not correspond to the criteria of minimum networks, i.e. a set of contacts generating the crystal structure is redundant for the structural class. The geometric and energy criteria of the critical network are shown to yield inconsistent results in the structures of bisystem hydrocarbons more often than in monosystem ones.
ISSN:0022-4766
1573-8779
DOI:10.1134/S0022476620050108