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Quantitative Model Ab Initio Molecular Orbital Theory

Quantitative Model Ab Initio Molecular Orbital Theory [Pg.4]

The energy data for di- and polysubstituted benzenes have been analyzed in terms of substituent interaction energies. These are given by energies of reactions of the type shown by Equation 1  [Pg.5]

A positive value for the interaction energy implies a stabilizing interaction among the substituents. Since reaction 1 is isodesmic (24), it should be reasonably well described even at the STO-3G level of theory (115). [Pg.5]


A. Quantitative Model Ab Initio Molecular Orbital Theory... [Pg.4]




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