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On the NH3+HCO3H→HCOOH+H3NO mechanism: a density functional theory study |
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| Authors: | Abraham F. Jalbout Xiao-Guang Xie |
| Affiliation: | a Quantum Theory Group, Department of Chemistry, University of New Orleans, New Orleans, LA 70148-2820, USA b Theoretical Lab, Department of Physics, Dillard University, New Orleans, LA 70112, USA c EJMAPS Organization, 1107 Carrollton Ave, Metairie, LA 70005, USA d Department of Chemistry, Yunnan University, Kunming 650091, People's Republic of China e Modern Biological Center, Yunnan University, Kunming 650091, People's Republic of China |
| Abstract: | The B1LYP, B3LYP and MPW1PW91 density functional theory methods combined with the 6-311G(2d, 2p) basis set were used to carry out a density functional theory study of the NH3+HCO3H→HCOOH+H3NO reaction. The purpose of this work is to study the reaction mechanism from the viewpoint of bond order transformations throughout the course of the reaction, and propose the reasons for the apparent differences in activation barriers. |
| Keywords: | Density functional theory B3LYP MPW1PW91 |
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