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SUMMARY:Computational Designs for Homogeneous Catalysts for Chemo-\, Regio
 - and Stereoselectivity - Prof. Robert Paton\, University of Oxford
DTSTART:20160224T141500Z
DTEND:20160224T151500Z
UID:TALK63415@talks.cam.ac.uk
CONTACT:Gareth Conduit
DESCRIPTION:Most homogeneous catalysts derived from organic or organometal
 lic moldecules have been discovered through serendipity or trial and error
 \, rather than by design. Computational methods\, incorporating both class
 ical simulation and electronic structure theory\, however\, have become a 
 useful tool for understanding and predicting the roles of such catalysts i
 n chemical reactions. In addition to achieving reactivity\, newly develope
 d catalysts must also be competent in selecting for a single product among
 st a multitide of potential competing reaction types (chemoselectivity) an
 d alternative positions of reactivity (regioselectivity). Control over 3D-
 structure and the optical purity of chiral molecules formed by catalytic r
 eactions (stereo- and enantioselectivity) is particularly desirable in mod
 ern chemistry and requires a precise understanding of the transition struc
 tures in these reactions.1 I will discuss catalysis of some basis ring-clo
 sing reactions : computational insights into mechanism have been used to 
 explain unusual reactivity (such as a formally disfavoured 5-endo-trig car
 bocyclization)\,2 and also in the design of more atom-efficient asymmetric
  primary amine catalysts.3 In a transition-metal catalyzed cycloisomizerat
 ion [5+2] cyclizations of ynamides\, we have discovered how electronic mod
 ulation of the organic ligands can be used to influence reaction rate and 
 enantioselectivity\, validated in experiments.4 Due to the conformational 
 degrees of freedom in these systems\, we use quantum-guided molecular mech
 anics to parameterize force fields for systems from reference data\, and t
 ransition structures of interest
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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