Computational comparison of Rh2(esp)2 and Rh2(O2CH)4 as catalysts in a carbenoid reaction

A computational study of Rh-2(esp)(2)-catalysed cyclopropanation of styrene with ethyl bromodiazoacetate is presented. The calculated structures and the energy profile of the reaction show a high level of similarity between Rh-2(esp)(2), a catalyst with sizeable, tethered ligands, and the simplified model catalyst Rh-2(O2CH)(4). (C) 2010 Elsevier Ltd. All rights reserved.