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

被引:4
作者
Bushuev, YG
Davletbaeva, SV
Korolev, VP
机构
[1] Ivanovo State Univ Chem Technol, Ivanovo 153460, Russia
[2] Russian Acad Sci, Inst Solut Chem, Ivanovo 153045, Russia
基金
俄罗斯基础研究基金会;
关键词
organic solvents; formamide; structure of liquid; intermolecular interactions; hydrogen bonds; computer simulation of liquids; Monte Carlo method;
D O I
10.1007/BF02498260
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Monte Carlo simulation of the structure of liquid formamide at 298 K was carried out. Intermolecular interactions were calculated using, five different 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 liquid formamide. It was found that the network of H-bonds is structurally inhomogeneous and contains long-lived associates of closed cycles of H-bonds as well as tree-like and chain-like structures. The energy, topological, and statistical characteristics of closed cycles of H-bonds were determined.
引用
收藏
页码:2200 / 2210
页数:11
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