Article ID Journal Published Year Pages File Type
5394897 Computational and Theoretical Chemistry 2011 4 Pages PDF
Abstract
To estimate the kinetic isotope effect (KIE) for nucleophilic substitution (SN2) reaction, F− + CH4 → CH3F + H−, 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 Å 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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Authors
, , ,