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M. Merced Montero-Campillo and M. Natália D. S. Cordeiro Mechanism of aziridination of styrene catalyzed by copper(I) bis(oxazoline) International Journal of Quantum Chemistry 113

Version of Record online: 16 MAR 2013 | DOI: 10.1002/qua.24430

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Experimental studies show that copper complexes can be effectively anchored into the pores of mesoporous solids, showing promising catalytic performances in several reactions, as for example the aziridination of olefins and in particular styrene. The mechanism of this reaction catalyzed by a bis(oxazoline) copper(I) complex is studied here in detail by means of DFT calculations in the homogeneous phase. The calculations reveal a wide diversity of reaction-pathways with comparable energetic profiles.

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