Mechanism of aziridination of styrene catalyzed by copper(I) bis(oxazoline)

• Tipo: Artigo em Revista Científica Internacional
• Data: 2013

Autores

Merced Montero Campillo, MM (Autor) Outra; Natalia N D S Cordeiro (Autor) FCUP

Revista

Título: International Journal of Quantum Chemistry

Vol. 113

Páginas: 2002-2011

ISSN: 0020-7608

Editora: Wiley-Blackwell

Indexação

ISI Web of Knowledge - 3 Citações

Scopus - 0 Citações

Classificação Científica

FOS: Ciências exactas e naturais > Química

Outras Informações

ID Authenticus: P-006-86H

DOI: 10.1002/qua.24430

Abstract (EN): Experimental studies show that copper complexes can be effectively anchored onto the pores of mesoporous solids, having a good catalytic performance in several reactions, among them the aziridination of olefins and in particular, styrene. In this work, the mechanism of the aziridination of styrene catalyzed by a bis(oxazoline) copper(I) complex was studied in detail by means of density functional theory (DFT) calculations. For such reactions in the homogeneous phase, our calculations revealed a wide diversity of reaction-pathways, which have not been considered in previous studies, and should be taken into account due to the small energy differences between them. What is more, our results show that there is a strong dependence on the chosen DFT functional. This has profound implications on the way the heterogeneous reaction is studied. (c) 2013 Wiley Periodicals, Inc.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 10