Computational study on the mechanisms and reaction pathways of the CX3O2+Br (X=F and Cl) reactions
| Autor: | Jinhu Liu, Junhong Dai, Rongshun Wang, Yizhen Tang, Haofen Sun, Dalei Zhang |
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| Rok vydání: | 2013 |
| Předmět: |
Bromine
Chemistry Organic Chemistry Photodissociation chemistry.chemical_element Time-dependent density functional theory Photochemistry Biochemistry Quantum chemistry Potential energy Inorganic Chemistry Atmospheric reactions Computational chemistry Environmental Chemistry Singlet state Physical and Theoretical Chemistry |
| Zdroj: | Journal of Fluorine Chemistry. 153:130-136 |
| ISSN: | 0022-1139 |
| DOI: | 10.1016/j.jfluchem.2013.04.006 |
| Popis: | The mechanisms for the reactions of C X 3 O 2 ( X = F and Cl) with atomic bromine were studied using quantum chemistry methods. The result indicates that the title reactions could take place on the singlet and triplet potential energy surfaces (PES). On singlet PES, the most favourable product is C X 3 OOBr (IM1) formed via a barrierless of C X 3 O 2 association with Br. As for the CCl 3 OO + Br reaction, other products such as CCl 3 O + BrO, CCl 2 O + ClOBr, ClOCCl 2 OBr and CCl 2 O + Cl + OBr could make certain contributions in different conditions. On the triplet PES, substitution and direct abstraction mechanisms were located, but it could be negligible compared with that on the singlet PES. Time Dependent Density Functional Theory (TDDFT) calculation indicates that C X 3 OOBr could take photolysis easily under the sunlight. |
| Databáze: | OpenAIRE |
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