【作者】 张雪英； 李晓艳； 曾艳丽； 孟令鹏； 郑世钧；

【Author】 Xueying Zhang,Xiaoyan Li,Yanli Zeng,Lipeng Meng,Shijun Zheng College of Chemistry and Material Science,Hebei Normal University,Shijiazhuang 050016

【机构】 河北师范大学化学与材料科学学院；

【摘要】 <正>分子间相互作用与许多化学、物理和生命现象息息相关,在超分子化学、生命科学、材料科学、分子物理和晶体工程等许多领域中发挥着重要作用。氢键是人们研究最早、最重要的分子间相互作用之一,由于锂和氢具有相似的电子结构,当它与带有孤对电子的高电负性元素的原子接近时,就能够产生类似于氢更多还原

【Abstract】 The intermolecular interactions between two or more stable molecules have a vital role to play in a variety of chemical,physical and biological phenomena.Lithium bonding,another kind of weak interaction,is analogous to hydrogen bonding.The nature and characteristics of lithium-bonded complexes RCN...LiX(R = F,Cl,Br,C≡CH,CH=CH2,CH3,C2H5;X = Cl,Br)were studied by means of "Atoms in Molecules(AIM)" theory and "natural bond orbital(NBO)" methodology at the second-order M ller-Plesset(MP2)level.Equilibrium geometries,vibrational frequencies,topological properties of the electron density were investigated systematically.It was found that the studied lithium-bonding interactions are "closed-shell" electrostatic interactions.更多还原