Photochromic and nonlinear optical properties of fulgides: A density functional theory study

The photochromic and nonlinear optical (NLO) properties of three isomers of the fulgide dicyclopropylmethylene-(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 (lambda(max)) 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 lambda(max) of 1-E upon irradiation of light are also predicted to be accompanied by a substantial increase in hyperpolarizability. (C) 2013 Elsevier B.V. All rights reserved.