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Rapid Route-Finding for Bifurcating Organic Reactions

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First Year PhD Report

A large number of reported organic reactions feature post transition state bifurcating reaction pathways. The selectivity in such reactions is difficult to analyse because it cannot be determined by comparing the energies of competing transition states. Molecular dynamics approaches can provide an answer but are computationally very expensive. We present an algorithm which predicts the major product in bifurcating organic reactions with negligible 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 dynamics 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.

This talk is part of the Theory - Chemistry Research Interest Group series.

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