Molecular Conformation of Pyridinic Aromatic Esters. II. Electronic Absorption Spectra and Dipole Moments by Semiempirical Methods

Abstract

The semiempirical MIM method was applied to calculate the UV spectra of nine pyridine-aromatic-ester derivatives (having the general formula R1-COO-R2) assuming a planar geometry. Benzene, pyridine and formic acid were adopted as component systems. The dipole moments of the same compounds were evaluated at the MIM and INDO levels and the equilibrium percentage of the conformers was deduced from experimental and theoretical values. Comparable results were generally obtained. On the whole the results are satisfactory but not sufficient to affirm with certainty if the molecular skeleton is or is not planar

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