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CATEGORIES:Theory - Chemistry Research Interest Group
SUMMARY:Rapid Route-Finding for Bifurcating Organic Reacti
 ons - Sanha Lee\, University of Cambride
DTSTART;TZID=Europe/London:20191106T141500
DTEND;TZID=Europe/London:20191106T143500
UID:TALK130441AThttp://talks.cam.ac.uk
URL:http://talks.cam.ac.uk/talk/index/130441
DESCRIPTION:A large number of reported organic reactions featu
 re post transition state bifurcating reaction path
 ways. The selectivity in such reactions is difficu
 lt to analyse because it cannot be determined by c
 omparing the energies of competing transition stat
 es. Molecular dynamics approaches can provide an a
 nswer but are computationally very expensive. We p
 resent an algorithm which predicts the major produ
 ct in bifurcating organic reactions with negligibl
 e computational cost. The method requires the two 
 transition states\, two product geometries and no 
 additional information. We also developed a method
  to reproduce the experimental or the molecular dy
 namics product ratios accurately. Moreover\, the a
 lgorithm is able to predict the major product and 
 the ratios successfully for a trifurcating reactio
 n\, illustrating its ability to simplify a more co
 mplicated reaction example.
LOCATION:Department of Chemistry\, Cambridge\, Unilever lec
 ture theatre
CONTACT:Lisa Masters
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