The influence of universal and specific interactions on structural properties of liquid formamide

Citation
Yg. Bushuev et al., The influence of universal and specific interactions on structural properties of liquid formamide, RUSS CHEM B, 48(12), 1999, pp. 2200-2210
Citations number
33
Categorie Soggetti
Chemistry
Journal title
RUSSIAN CHEMICAL BULLETIN
ISSN journal
10665285 → ACNP
Volume
48
Issue
12
Year of publication
1999
Pages
2200 - 2210
Database
ISI
SICI code
1066-5285(199912)48:12<2200:TIOUAS>2.0.ZU;2-2
Abstract
Monte Carlo simulation of the structure of liquid formamide at 298 K was ca rried out. Intermolecular interactions were calculated using, five differen t potentials. No essential changes in the spatial structure and topological properties of the network of hydrogen bonds of liquid formamide occur upon varying the electrostatic intermolecular interactions, strength of H-bonds , and temperature. Fragments of crystal structure are partly retained in li quid formamide. It was found that the network of H-bonds is structurally in homogeneous and contains long-lived associates of closed cycles of H-bonds as well as tree-like and chain-like structures. The energy, topological, an d statistical characteristics of closed cycles of H-bonds were determined.