Computational Insights into Reaction Pathways for Chlorpyrifos and Chlorpyrifos-Methyl Toward Singlet Oxygen
Details
- Presentation type: Apresentação de Pôster / Poster Communications
- Track: Computational Chemistry
- Keywords: chemical reactivity; organophosphorus pesticides; Density Functional Theory; Transition State Theory;
- 1 Departamento de Química / Instituto de Ciências Exatas / Universidade Federal de Minas Gerais
- 2 Universidade Federal de Minas Gerais
Computational Insights into Reaction Pathways for Chlorpyrifos and Chlorpyrifos-Methyl Toward Singlet Oxygen
Mateus Quintano
Universidade Federal de Pernambuco, Departamento de Química Fundamental
Abstract
* We have proposed a detailed mechanism for the OH-initiated tropospheric decomposition of chlorpyrifos and chlorpyrifos-methyl.
* The direct reaction of these pesticides with singlet oxygen revealed an unprecedented pathway.
* The route for the reaction of chlorpyrifos and chlorpyrifos-methyl with oxygen called for a deeper understanding.
* Recently, singlet oxygen has been shown to play an important role in decomposition processes in the troposphere.
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Mateus Quintano
Olá, Prof. Josefredo. Obrigado pelo comentário! Cientes de tal correlação estática, confiamos, como uma primeira abordagem, na robustez do funcional duplo-híbrido PWPB95 para a correção das barreiras nas superfícies de energia livre (FES). Tal funcional possui o efeito de tratamento da correlação estática.