Correlation Between Structure and Photochromic Properties of Heterocyclic Spiropyrans

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Abstract
Electronic and steric parameters have a large influence on thermal decoloration kinetics data, especially in the benzothiazolinic spiropyrans series. We have checked interesting Hammett type correlations with substituents in different positions of the spiropyrannic skeleton. The degree of coloration by UV light is directly linked to the emitted phosphorescence and the intramolecular energy transfer from benzoheterocyclic ring to benzopyran ring is modulated according to heteroatoms. We have also made evidence for the most stable theoretical configuration and conformation of the open merocyanine form by calculating both the electronic and steric stability, using empirical (Hill equation) and quantum (Extended Hlichel Theory and Pariser Parr Pople) methods.

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