TEMPERATURE-DEPENDENCE OF HYDROGEN-BONDING IN NEAT, LIQUID FORMAMIDE

被引:43
|
作者
LUDWIG, R
WEINHOLD, F
FARRAR, TC
机构
[1] Department of Chemistry, University of Wisconsin-Madison, Madison
来源
JOURNAL OF CHEMICAL PHYSICS | 1995年 / 103卷 / 09期
关键词
D O I
10.1063/1.470040
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Temperature dependent quadrupole coupling parameters (QCP), chi(Q), and quadrupole coupling asymmetry parameters, eta(Q), of neat, liquid formamide were calculated. These calculations are based on standard ab initio self-consistent field (SCF) methods at the 6-31G* level for eight different clusters and a quantum cluster equilibrium (QCE) model of liquids. The cluster sizes varied from one to six molecules and include linear and cyclic structures. The equilibrium populations of the different formamide clusters were calculated for temperatures between 270 and 400 K. These calculations indicate that at low temperatures a six-membered ring of formamide molecules involving hydrogen bonding between the trans amide deuteron and the oxygen is the dominant (95%) species. At higher temperatures the cluster populations change and the six-membered ring is gradually replaced, primarily by a linear tetramer. The temperature dependence of the calculated QCP values for nitrogen, oxygen and two of the deuterium nuclei (the carbonyl and trans deuterons) are all in good agreement with the experimentally measured NMR results. (C) 1995 American Institute of Physics.
引用
收藏
页码:3636 / 3642
页数:7
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