Computational mechanistic studies on enantioselective pybox-ruthenium-catalyzed cyclopropanation reactions

…, JI García, MJ Gil, V Martínez-Merino, JA Mayoral…

Index: Cornejo, Alfonso; Fraile, Jose M.; Garcia, Jose I.; Garcia-Verdugo, Eduardo; Gil, Maria J.; Legarreta, Gorka; Luis, Santiago V.; Martinez-Merino, Victor; Mayoral, Jose A. Organic Letters, 2002 , vol. 4, # 22 p. 3927 - 3930

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Citation Number: 20

Abstract

The mechanism of the pybox-ruthenium (II)-catalyzed cyclopropanation reaction of olefins with diazo compounds has been extensively investigated by means of DFT calculations. The theoretical results show excellent agreement with the experimental observations and allow a mechanistic explanation to be advanced concerning the origin of the stereoselectivities observed. The explanation is based on the intermolecular steric interaction between the ...