Mechanism of aziridination of styrene catalyzed by copper(I) bis(oxazoline). Issue 16 (16th March 2013)

• Record Type: Journal Article
• Authors: Montero‐Campillo, M. Merced; Cordeiro, M. Natália D. S.
• Is Part Of: International journal of quantum chemistry. Volume 113:Issue 16(2013:Aug. 15)
• Page Start: 2002
• Page End: 2011
• Publication Date: 2013-03-16
• Subjects: Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.24430
• Languages: English
• ISSNs: 0020-7608

Abstract

<abstract abstract-type="main"> <title> <x xml:space="preserve">Abstract</x> </title> <p>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. © 2013 Wiley Periodicals, Inc.</p> </abstract>