Community Research and Development Information Service - CORDIS

Computer assisted design of organic molecules

Quantitative molecular modelling has been applied to the design of new and selective reagents for useful synthetic transformations, particularly enantioselective and diastereoselective carbon carbon bond formation. New approaches to the computational modelling of organic reactions have been developed, which have greater accuracy and range of applications relative to existing methods. Computer assisted design of new chiral boron enolates has been undertaken. A molecular mechanics model of the transition state for the addition of allyl and crotyl boronates to aldehydes has been developed. New enantioselective boron enolates bearing menthone derived chiral ligands have been developed. New stereoselective ketone boron enolates derived from lactate esters have been developed. Enantioselective catalysts for reactions of nitroalkanes have been designed. Synthetic catalysts for amide hydrolysis have been designed. New molecules with interesting conformational properties have been designed. Stereoselective nucleophilic epoxidations of electron poor alkenes have been developed. Approaches to the total synthesis of immunosuppressant Discodermolide, Macrolactin-A and the antitumour compound Taxol have been made.

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Cesare GENNARI
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Fax: +39-2-2364369
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