Application of Q2MM to Stereoselective Reactions
Q2MM is a method designed to allow application of molecular mechanics calculations to transition states in chemical reactions. It is one of the few methods available that allow determination of a complete set of low-energy transition states for medium-sized systems, and thereby gives a unique opportunity to investigate kinetic selectivity, in particular stereoselectivity. The current review will give an outline of the procedure, an overview of the types of reactions that have been studied using this method, and summarize the factors affecting the accuracy of the results.
Keywords: AD selectivity; Cartesian coordinates; Chiral Lithium Base; DFT method; Diastereotopic transition states; E-alkene; Enantioselectivity; Ground state force fields (GSFF); Hessian data; Horner-Wadsworth-Emmons (HWE) reaction; Levenberg-Marquadt method; Osmium-Catalyzed Asymmetric Dihydroxylation; Q2MM; QSAR; Quantum mechanical (QM) methods; Stereoselective Reactions; TS-conformation selectivity model; TSFF optimization; Tethering; Transition state force field (TSFF); aldehyde stereocenter; asymmetric selectivity; molecular mechanics; reaction rates; transition state force fields
Document Type: Research Article
Publication date: 01 September 2010
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