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SUMMARY:Rapid Route-Finding for Bifurcating Organic Reactions - Sanha Lee\
 , University of Cambride
DTSTART:20191106T141500Z
DTEND:20191106T143500Z
UID:TALK130441@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:A large number of reported organic reactions feature post tran
 sition state bifurcating reaction pathways. The selectivity in such reacti
 ons is difficult to analyse because it cannot be determined by comparing t
 he energies of competing transition states. Molecular dynamics approaches 
 can provide an answer but are computationally very expensive. We present a
 n algorithm which predicts the major product in bifurcating organic reacti
 ons with negligible computational cost. The method requires the two transi
 tion states\, two product geometries and no additional information. We als
 o developed a method to reproduce the experimental or the molecular dynami
 cs product ratios accurately. Moreover\, the algorithm is able to predict 
 the major product and the ratios successfully for a trifurcating reaction\
 , illustrating its ability to simplify a more complicated reaction example
 .
LOCATION:Department of Chemistry\, Cambridge\, Unilever lecture theatre
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