Abstract
The photochromic and nonlinear optical (NLO) properties of three isomers of the fulgide dicyclopropyl-methylene-(2,5-dimethyl-3-furylethylidene)-succinic anhydride (1-Z, 1-E and 1-C) were studied using hybrid and range separated density functional theory (DFT) methods. Theoretical spectroscopic data (λmax) is compared to experiment; the DFT calculations are capable of qualitatively, but not quantitatively, predicting the photochromic properties of 1-E. Large changes in the λmax of 1-E upon irradiation of light are also predicted to be accompanied by a substantial increase in hyperpolarizability.
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