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The Rational Design of New Organic Molecules and Synthetic Methods

Objective

i) Apply quantitative molecular modelling to the design of new and selective reagents for useful synthetic transformations, particularly enantio and diastereo-selective carbon-carbon bond formation.
(ii) Develop new approaches to the computational modelling of organic reactions, which have greater accuracy and range of applications relative to existing methods. The ultimate goal in this field is the development of quantitative models for reactions involving all synthetically important elements in the first row of the Periodic Table.
(iii) Design and synthesize new and useful organic reagents and molecules, valuable to the chemical industry and in the development of new pharmaceuticals and materials.
(iv) Transfer expertise and knowledge within the network in the general areas of stereoselective organic synthesis and molecular modelling. Strengthen the scientific relationships between the participants.
(v) Train young scientists within the European Community, particularly at the postdoctoral level, in contemporary organic synthesis and molecular modelling.
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.

Funding Scheme

CSC - Cost-sharing contracts

Coordinator

THE UNIVERSITY OF MILANO
Address
Via Venezian 21
20133 Milano
Italy

Participants (7)

Fundación Bosch i Gimpera de la Universidad de Barcelona
Spain
Address
21,Balmes
08007 Barcelona
GENT UNIVERSITY
Belgium
Address
Krijgslaan 281 S4
9000 Gent
Philipps-Universität Marburg
Germany
Address
Hans Meerwein Straße
35043 Marburg
THE PROVOST, FELLOWS AND SCHOLARS OF THE COLLEGE OF THE HOLY AND UNDIVIDED TRINITY OF QUEEN ELIZABETH NEAR DUBLIN HEREINAFTER TRINITY COLLEGE DUBLIN
Ireland
Address
Belfield
4 Dublin
UNIVERSITY OF NEWCASTLE UPON TYNE
United Kingdom
Address
Kensington Terrace 6 Bedson Building
NE1 7RU Newcastle Upon Tyne
University of Cambridge
United Kingdom
Address
Lensfield Road
CB2 1EW Cambridge
Université de Paris XI (Université Paris-Sud)
France
Address
5 Rue Jean Baptiste Clément
92296 Châtenay-malabry