新型非共价相互作用——σ-hole作用的研究进展

Research Progress on the New Tept of Non-covaleσ-hole Interaction

第Ⅳ－Ⅶ主族元素的原子的σ-hole与亲核物质之间的作用,已经成为目前研究弱相互作用的热点问题.该类作用一般表示为RnX…B（n=1,2,3,4）,其中X为第Ⅳ－Ⅶ主族元素的原子,B为亲核物质.RX分子σ-hole处静电势最大值（VS,max）与2个因素有关：1）X原子外VS,max值随X原子的电负性增大而减小;2）X原子外VS,max值随RnX（n=1,2,3,4）分子中X原子sp杂化中p轨道的贡献的增大而增大.

Theσ-hole interaction,which is between the covalentⅣA-ⅦA atoms and nucleophilic substances,has become a hot issue of the weak interactions.Theσ-hole interaction generally denotes as：RnX…B（n=1,2,3,4）,where X is theⅣA-ⅦA atom and B is the nucleophilic substance.The most positive electrostatic potentials（VS,max）on the molecular surfaces of RX are affected by two factors：1）the VS,maxvalue decreases with X electronegativity increasing,2）the increasing p orbital contributions of sp hybrid of the X atom will lead to the stronger positive potentials outside X atom（VS,max）.