Theoretical Study of the Effects of Protonation and Deprotonation on Bond Dissociation Energies of Second-Row Elements: Comparison with First-Row Elements

摘要

Ab initio MO calculations indicate that protonation of XH_n to XH_n+1 ~+ increases bond dissociation energies (BDEs) for hemolytic cleavage of CX bonds in CH_3XH_n, CH_3-CH_2-XH_n, CH_2=CH-XH_n, and CH≡C-XH_n compounds (X=N,O,F,P,S,and Cl).