Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9590633 | Journal of Molecular Structure: THEOCHEM | 2005 | 6 Pages |
Abstract
A detailed theoretical survey on the potential energy surface for the CH2CO+NCX(X=O, S) reaction is carried out at the QCISD/6-311+G(d, p)//B3LYP/6-311+G (d, p) level. The geometries, vibrational frequencies and energies of all stationary points involved in the reactions are calculated at the B3LYP/6-311+G(d, p) level. And the more accurate energy information is provided by single point calculations at the QCISD(T)/6-311+G(d, p) level. Relationships of the reactants, transition states, intermediates and products are confirmed by the intrinsic reaction coordinate (IRC) calculations. The calculations suggest that the channel producing CH2NCO+CO is the dominant one, and CH2NCO+CO is the major product for the CH2CO+NCO reaction. The results are in good agreement with experiments. And similarly, product CH2NCS+CO is the most important product for the CH2CO+NCS reaction.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Hao Sun, Yizhen Tang, Zhanliang Wang, Xiumei Pan, Zesheng Li, Rongshun Wang,