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School of Chemistry and Biochemistry Georgia …
Introduction to Molecular MechanicsC. David SherrillSchool of Chemistry and BiochemistryGeorgia institute of TechnologyIntroductionMolecular Mechanicsorforce-field methodsuse classical typemodels to predict the energy of a molecule as a function of itsconformation. This allows predictions of Equilibrium geometries and transition states Relative energies between conformers or between differentmoleculesMolecular mechanics can be used to supply the potential energyfor molecular dynamics computations on large , they are not appropriate (nor are mostab initiomethods!) for bond-breaking InteractionsExpress energy due to stretching bonds as a Taylor series aboutthe equilibrium positionRe:E(R) =k2(R Re)2+k3(R Re)3+ (1)whereRis a bond length. The first term should do we get theparameters(k2andk3, etc.)? Could getfrom experiment or by a full quantum mechanical central idea of molecular mechanics is that these constantsaretransferrableto other C H bond lengthsare to A in just about any molecule, with stretchingfrequencies between 2900 and 3300 cm 1.
Introduction to Molecular Mechanics C. David Sherrill School of Chemistry and Biochemistry Georgia Institute of Technology
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