An ab initio study of the A
Ac1 hydrolysis mechanism of formamide |
| |
| Authors: | A C Hopkinson I G Csizmadia |
| |
| Institution: | (1) Department of Chemistry, York University, Downsview, Ontario, Canada;(2) Lash Miller Chemical Laboratories, University of Toronto, 181 Toronto, Ontario, Canada |
| |
| Abstract: | Ab initio calculations have been used to examine the reaction profile for the A
wc1 hydrolysis mechanism for formamide, giving a value of 67.3 kcal/mole for  H
 . Comparisons between computed and experimental proton affinities are used to assess the reliability of the calculations. Orbital energies are reported for formamide, N-protonated and O-protonated formamide, carbon monoxide and the formyl cation. |
| |
| Keywords: | Protonation of Formamide Geometry of Formyl Cation Reaction Profile Computed Activation Energy |
| 本文献已被 SpringerLink 等数据库收录！ |
|
