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

• Type: Article in International Scientific Journal
• Date: 2013

Authors

Merced Montero Campillo, MM (Author) Other; Natalia N D S Cordeiro (Author) FCUP

Journal

Title: International Journal of Quantum Chemistry

Vol. 113

Pages: 2002-2011

ISSN: 0020-7608

Publisher: Wiley-Blackwell

Indexing

ISI Web of Knowledge - 3 Citations

Scopus - 0 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 10