Abstract:Density functional theory (DFT) calculation has been carried out to investigate the photochromic mechanism of 1,3-diphenyl-4-(4-fluoro)benzal-5-pyrazolone N(4)-phenyl semicarbazone. The novel mechanism, proposed by us, has different reaction pathway between the forward and the reverse process. The energy barrier of the forward direction was calculated to be significantly larger than that of the reverse direction (30.35 kcal/mol to 9.88 kcal/mol), which confirms the experimental observation that the forward pro… Show more
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