Mechanism of reaction CH3COCl with HNO: A theoretical study
| Autor: | Wen-Peng Wu, Li Wang, Ci Chen, Ya Li |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
010304 chemical physics
Stereochemistry Chemistry Positive reaction Bond formation 010402 general chemistry Condensed Matter Physics Cleavage (embryo) 01 natural sciences Biochemistry Medicinal chemistry 0104 chemical sciences 0103 physical sciences Potential energy surface Physical and Theoretical Chemistry Experimental methods |
| Zdroj: | Computational and Theoretical Chemistry. 1096:40-44 |
| ISSN: | 2210-271X |
| DOI: | 10.1016/j.comptc.2016.08.022 |
| Popis: | The mechanism of the reaction of CH 3 COCl with HNO has never been investigated by theoretical and experimental methods before, which is explored in this contribution. The geometries are optimized at the BMK/6-311+G(d,p) level. On the basis of the optimized geometries, the energy is further refined at the BMC-CCSD level. Finally, twenty-five pathways and corresponding possible products are located including the cleavage of N H, C C, C H, and C Cl bonds and formation of O H, O Cl, O N, O C, N Cl, N H, N C, H H, and H Cl bonds. However, most of reaction pathways are impossible because of the higher barrier heights and positive reaction energy. The most favorable pathway is the N H1 and C Cl bonds rupture and H1 Cl bond formation leading to products CH 3 CONO and HCl. |
| Databáze: | OpenAIRE |
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