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Type: Artigo de periódico
Title: An Interpretation Of The Phenol Nitration Mechanism In The Gas Phase Using G3(mp2)//b3-cep Theory
Author: Rocha C.M.R.
Rodrigues J.A.R.
Moran P.J.S.
Custodio R.
Abstract: 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 π-system to the nitronium ion prior to σ-complex formation. The formation of an initial π-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.
Editor: Springer Verlag
Rights: fechado
Identifier DOI: 10.1007/s00894-014-2524-x
Date Issue: 2014
Appears in Collections:Unicamp - Artigos e Outros Documentos

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