Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5394897 | Computational and Theoretical Chemistry | 2011 | 4 Pages |
Abstract
To estimate the kinetic isotope effect (KIE) for nucleophilic substitution (SN2) reaction, Fâ + CH4 â CH3F + Hâ, and deuterated ones, we have considered the geometrical isotope effect (GIE) induced by the difference of the protonic and deuteronic wavefunctions using the multi-component molecular orbital (MC_MO) method. By replacing protons with deuterons, the C-D bond lengths are about 0.007 Ã
shorter than C-H. We estimated the ratio (kaH/kaD) of rate constants based on MC_MO results. The geometrical and energetic differences between H and D compounds are induced by relaxation of electronic structures due to the difference in the wavefunctions of the proton and deuteron.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Yoko Kikuta, Takayoshi Ishimoto, Umpei Nagashima,