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- W2094941054 endingPage "10594" @default.
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- W2094941054 abstract "A hierarchy of three models for combined quantum mechanical (QM) and molecular mechanical (MM) approaches is presented. They simplify the QM description of large molecules by reducing it to the electronically important fragment which interacts with the molecular mechanically treated remainder of the molecule. In the simplest model A, the QM fragments are only mechanically embedded in their MM environment. The more refined models B and C include a quantum mechanical treatment of electrostatic interactions between the fragments and a semiclassical description of polarization. The implementation of models A-C for MNDO type wavefunctions and the MM3 force field is outlined. Selected applications in organic chemistry are discussed, addressing the ability of the proposed models to reproduce substituent effects (MM) on chemical structure and reactivity (QM). These applications include protonations, deprotonations, hydride transfer reactions, nucleophilic additions, and nucleophilic ring cleavage reactions." @default.
- W2094941054 created "2016-06-24" @default.
- W2094941054 creator A5062427566 @default.
- W2094941054 creator A5073581192 @default.
- W2094941054 date "1996-01-01" @default.
- W2094941054 modified "2023-10-14" @default.
- W2094941054 title "Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches" @default.
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