Abstract
Intramolecular proton transfer processes in the ground and excited state of methyl calicylate, methyl 4-hydroxysalicylate and methyl 5-hydroxysalicylate have been studied by CNDO-CI and INDO semiempirical methods in order to determine the existence of a single or a double energy minimum in the corresponding potential curves, as well as to interpret thier photophysical behaviour. Hydrogen-bonding strenghts of ground state and local energy-minized geometries of ground and excited states are also discussed. These studies, combinded with IR and 1H HMR spectral data from methyl 4-methoxysalicylate and methyl 5-methoxysalicylate, support the existence of two different intramolecular hydrogen-bonded forms in the ground state and, at the same time, show that the photphysical behaviour of all these salicylic acid derivatives closely depends on the distance between the two oxygen atoms supporting the bond.
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