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Bond dissociation force field methods

In electronic structure calculations, the zero point for the energy function has all particles (electrons and nuclei) infinitely removed from each other, and this common reference state allows energies for systems with different numbers of particles to be directly compared. If the same reference is used in force field methods, the energy function becomes an absolute measure of molecular stability. The difference relative to the normal reference state for force field functions is the sum of all bond dissociation energies, at least for a simple diagonal force field. If correction terms are added to the... [Pg.50]

The factors influencing dissociation energies of C—C bonds have been investigated by thermochemical (AH , AHy, AHjub) and kinetic methods and by molecular mechanics (MM2 force field). Quantitative analysis of the influence of strain Hs in 1 and in 2 and of the resonance energies Hr of the substituents X in 2 (X = C6Hj, CN, OCH3, COR, COOCH3) has been successfully achieved. [Pg.1]

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