Abstract
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: Q2MM, transition state force fields, molecular mechanics, reaction rates, asymmetric selectivity, Stereoselective Reactions, QSAR, Quantum mechanical (QM) methods, Transition state force field (TSFF), Ground state force fields (GSFF), DFT method, Horner-Wadsworth-Emmons (HWE) reaction, aldehyde stereocenter, E-alkene, Osmium-Catalyzed Asymmetric Dihydroxylation, AD selectivity, TS-conformation selectivity model, Chiral Lithium Base, TSFF optimization, Enantioselectivity, Diastereotopic transition states, Hessian data, Cartesian coordinates, Tethering, Levenberg-Marquadt method
Call for Papers in Thematic Issues
Catalytic C-H bond activation as a tool for functionalization of heterocycles
The major topic is the functionalization of heterocycles through catalyzed C-H bond activation. The strategies based on C-H activation not only provide straightforward formation of C-C or C-X bonds but, more importantly, allow for the avoidance of pre-functionalization of one or two of the cross-coupling partners. The beneficial impact of ...read more
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