| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9590824 | Journal of Molecular Structure: THEOCHEM | 2005 | 7 Pages |
Abstract
In this paper, we have carried out a theoretical study on the addition of HCN to methanimine with formamidine or formamide using second-order Moller-Plesset perturbation (MP2) method with 6-31+G(d,p) basis sets. At MP2 level, a high-energy intermediate has been located for each pathway. The addition of HCN to methanimine with formamidine has the lowest free energy barrier according to the calculations at MP2 level.
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Physical and Theoretical Chemistry
Authors
Jing Li, Ke-Li Han, Guo-Zhong He,