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An interpretation of the phenol nitration mechanism in the gas phase using G3(MP2)//B3-CEP theory

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Autor(es):
Romero Rocha, Carlos Murilo [1] ; Rosario Rodrigues, Jose Augusto [1] ; Samenho Moran, Paulo Jose [1] ; Custodio, Rogerio [1]
Número total de Autores: 4
Afiliação do(s) autor(es):
[1] Univ Estadual Campinas, Inst Quim, BR-13083970 Sao Paulo - Brazil
Número total de Afiliações: 1
Tipo de documento: Artigo Científico
Fonte: Journal of Molecular Modeling; v. 20, n. 12 DEC 2014.
Citações Web of Science: 4
Resumo

G3(MP2)//B3-CEP theory was applied to study the mechanism of phenol nitration in the gas phase, as promoted by the electrophile NO2+. The results of studying this mechanism at the G3(MP2)//B3-CEP level pointed to the occurrence of a single-electron transfer (SET) from the aromatic pi-system to the nitronium ion prior to sigma-complex formation. The formation of an initial pi-complex between the nitronium ion and phenol was not observed. Excellent agreement between the activation barriers predicted by G3(MP2)//B3-CEP and those yielded by other, more accurate, versions of the G3 theory showed that the former is a useful tool for studying reaction mechanisms, as G3(MP2)//B3-CEP is much less computationally expensive than other high-level methods. (AU)

Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
Beneficiário:Munir Salomao Skaf
Linha de fomento: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs