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The basic principles of MM

The bond stretching term. The increase in the energy of a spring (remember that we are modelling the molecule as a collection of balls held together by springs) when it is [Pg.45]

Ahristopher K. Ingold, born London 1893. D.Sc. London 1921. Professor Leeds, London. Knighted 1958. Died London 1970. [Pg.45]

Norman L. Allinger, bom Rochester New York, 1930. Ph.D. University of CaUfornia at Los Angeles, 1954. Professor Wayne State University, University of Georgia. [Pg.45]

If we take the energy corresponding to the equilibrium length /eq as the zero of energy, we can replace A stretch by suetch  [Pg.46]

The nonbonded interactions term. This represents the change in potential energy with distance apart of atoms A and B that are not directly bonded (as in A-B) and are not bonded to a common atom (as in A-X-B) these atoms, separated by at least two atoms (A-X-Y-B) or even in different molecules, are said to be nonbonded (with respect to each other). Note that the A-B case is accounted for by the bond stretching term stretch and the A-X-B term by the angle bending term bend. but the nonbonded term nonbond is, for the A-X-Y-B case, superimposed upon the torsional term torsion we can think of lorsion as representing some factor inherent to resistance to rotation about a (usually single) bond X-Y (MM does not attempt to explain the theoretical, electronic basis of this or any other effect), while for certain atoms attached to X and Y there may also be nonbonded interactions. [Pg.48]


This chapter explains the basic principles of MM, which rests on a view of molecules as balls held together by springs. MM began in the 1940s with attempts to analyze the rates of racemization of biphenyls and Sn2 reactions. [Pg.75]


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