Abstract
The semiclassical primary deuterium kinetic isotope effect (3.30 at 298 K) for symmetrical hydride transfer from HN=CH2 to HC≡NH +, computed at the HF/3-21G level of ab initio molecular orbital (MO) theory, is smaller than that for analogous proton transfer from HN=CH 2 to -HC=NH (4.38) owing to extensive participation in the reaction-coordinate vibrational mode of degrees of freedom other than asymmetric C⋯ H stretching.
Original language | English |
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Pages (from-to) | 1417-1418 |
Number of pages | 2 |
Journal | Journal of the Chemical Society, Chemical Communications |
Volume | 1991 |
Issue number | 20 |
DOIs | |
Publication status | Published - 1 Dec 1991 |
ASJC Scopus subject areas
- Molecular Medicine