期刊文献+
共找到1篇文章
< 1 >
每页显示 20 50 100
Structures and Thermodynamic Properties of HCOCl-HOCl Complexes
1
作者 江文世 朱静平 《Agricultural Science & Technology》 CAS 2010年第6期39-41,共3页
B3LYP/6-311++G level were employed to obtain the optimized geometries and calculated frequency of HCOCl and HOCl complexes.Five stable isomers were obtained,and the one with ClO-H…O=C hydrogen bond was the most sta... B3LYP/6-311++G level were employed to obtain the optimized geometries and calculated frequency of HCOCl and HOCl complexes.Five stable isomers were obtained,and the one with ClO-H…O=C hydrogen bond was the most stable among five stable isomers,the BSSE and ZPE corrected interaction energy were of-11.92 kJ/mol.The formation of hydrogen bonds made the H―O stretching modes of complexes red-shifted relative to that of the monomer.At 298.15 K and standard state,the formations of stable complexes were an exothermic and non-spontaneous process. 展开更多
关键词 hcocl HOCL Hydrogen bond Density functional theory
下载PDF
上一页 1 下一页 到第
使用帮助 返回顶部