Quantum Mechanics

Innovative Prospective Quantum Mechanics Analyses


Synthesis of novel molecules continues to be a serious rate limiting step in chemistry discovery. Shortening the synthetic cycle time means investing only in reactions that are more likely to work throughout the synthetic sequence and have the least number of steps. Structural diversification, changes in substitution patterns, unique heterocyclic systems can often adversely impact the crucial step(s) of established synthetic sequences or development of feasible routes. Unique arrays of functionalities in novel heterocyclic systems can lead to unexpected reactivity. Retrospective Quantum Mechanics (QM) analysis of interesting and unanticipated observations showed that we could avoid most of these dead ends and provided insight on how to successfully overcome these synthetic challenges. In RSD, real-time incorporation of QM for prospective evaluations1 has greatly enhanced our success rates, reduced cycle times, and improved overall yield of our synthetic sequences.2



LUMO analysis of a SNAr reaction                                              Reaction Energy Profile Calculation                                                       LUMO and Calculated IR for Oxidative Addition Prediction



1Glorius, F. et al, Chem. Soc. Rev., 2020, Advance Article. Nesse, F. et al. J. Am. Chem. Soc, 2019, 141, 2814.

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