摘要
采用ａｂｉｎｉｔｉｏ方法，在６－３１Ｇ水平上，对ＮＨ３…ＨＦ、ＮＨ２Ｆ…ＨＦ、ＮＨＦ２…ＨＦ、ＮＦ３…ＨＦ４种氢键络合物的５组构型进行了一系列能量梯度法的构型优化和能量计算，取得了关于这些分子络合物的结构特征、氢键键能与键级、单体电荷迁移量等信息，分析、比较得出了在每种构型下各体系的重要物理量随氟基数的递变规律，并探讨了氟基的诱导效应对上述体系氢键作用的影响。
A number of geometries about linear,cyclic,bifurcated complexes NH_3…HF,NHF_2…HF,NHF_2…HF and NF_3…HF are fully optimized by the energy gradient technique based on ab initio SCF MO at 6-31G level of theory.There are 3 or 4 possible configurations for each complex,and the configuration with the greatest stabilization energy which corresponds to the most stable one has been found.Meanwhile,the results indicate that the inductive effect of the fluorine substituent reduces the basicity of the nitrogen in ammonia or another fluorine lone pair,thus the binding energies of N…Hor F…H base(NH_3,NH_2F,NHF_2,NF_3) with the acid(HF) are decreased in turn with the number of the fluorine in the base,but increased for the H……Fof acid(NH_3,NH_2F,NHF_2) with the base(HF).
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1994年第7期1038-1041,共4页
Chemical Journal of Chinese Universities
基金
国家教育委员会访问学者基金
关键词
氢键
络合物
氨
氟化氨
氟化氢
Hydrogen bond,Molecular complex,Ammonia, Fluorinated ammonia,Hydrogen fluoride
