Halogen versus halide electronic structure |
| |
Authors: | Willem-Jan van Zeist REN Yi & F.Matthias Bickelhaupt |
| |
Affiliation: | Willem-Jan van Zeist1,REN Yi2 & F.Matthias Bickelhaupt1 1 Department of Theoretical Chemistry , Amsterdam Center for Multiscale Modeling,Scheikundig Laboratorium der Vrije Universiteit,De Boelelaan 1083,NL-1081 HV Amsterdam,The Netherl,s,2 College of Chemistry,Sichuan University,Chengdu 610064,China |
| |
Abstract: | Halide anions X-are known to show a decreasing proton affinity(PA),as X descends in the periodic table along series F,Cl,Br and I.But it is also well-known that,along this series,the halogen atom X becomes less electronegative(or more electropositive).This corresponds to an increasing energy of the valence np atomic orbital(AO) which,somewhat contradictorily,suggests that the electron donor capability and thus the PA of the halides should increase along the series F,Cl,Br,I.To reconcile these contradictory ... |
| |
Keywords: | bond theory halogen hydrogen-atom affinity orbital energy proton affinity reactivity |
本文献已被 CNKI 等数据库收录! |
|