Theoretical Study on Photochromism and Spectrum Properties of Spiropyran

In order to elucidate the mechanism of photochromism and spectrum properties observed for spiropyran, the model complexes of spiropyran, in which different substituent and structure are key factors, have been optimized by using ab initio and hybrid DFT programs. The primary relationship between the substituent species and structure and photochromism was given by simulation calculation.