高等学校化学学报

高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (7): 1038.

• 论文 • 上一篇    下一篇

氨及其氟取代物与氟化氢形成氢键络合物的系列理论研究

陈丽涛, 陈光巨, 傅孝愿   

  1. 北京师范大学化学系, 北京, 100875
  • 收稿日期:1993-07-09 修回日期:1994-04-05 出版日期:1994-07-24 发布日期:1994-07-24
  • 通讯作者: 傅孝愿.
  • 作者简介:陈丽涛,女,31岁,讲师,现在华东地质学院应用化学系工作.
  • 基金资助:

    国家教育委员会访问学者基金

Ab Initio Studies on the H-Bond Complexes Between HF and NH3,NH2F,NHF2 or NF3

CHEN Li-Tao, CHEN Guang-Ju, FUXiao-Yoan,   

  1. Department of Chemistry, Beijing Normal University, Beijing, 100875
  • Received:1993-07-09 Revised:1994-04-05 Online:1994-07-24 Published:1994-07-24

PDF (PC)

被引次数

4

摘要： 采用ab initio方法,在6-31G水平上,对NH3…HF、NH2F…HF、NHF2…HF、NF3…HF 4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。

关键词: 氢键, 分子络合物, 氨, 氟化氨, 氟化氢

Abstract: Anumber of geometries about linear, cyclic, bifurcated complexes NH3…HF, NHF2…HF, NHF2…HFand NF3…HFare fully optimized by the energy gradient technique based on ab initio SCF MOat 6-31Glevel 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…Hbase(NH3, NH2F, NHF2, NF3) with the acid(HF) are decreased in turn with the number of the fluorine in the base, but increased for the H……Fof acid(NH3, NH2F, NHF2) with the base(HF).

Key words: Hydrogen bond, Molecular complex, Ammonia, Fluorinated ammonia, Hydrogen fluoride

TrendMD: