Abstract
Organic compounds are attracting greater attention largely in the recent years owing to their potential applications in the functional materials. Herein we reported the structural and photophysical properties of 4-(3-fluorobenzylideneamino)antipyrine. The studied molecule adopts a trans configuration about the imine bond, and forms a non-planar molecular device consisted of two effectively conjugated π-electron moieties. The stronger vibrational and nonlinear optical activities are tightly related to the molecular structural characteristics revealed by the analysis on vibrational modes and frontier molecular orbitals. The intramolecular electrons can be separated by the electron-transporting with specified photon-absorbing theoretically. The total molecular dipole moment, mean linear polarizability and first-order hyperpolarizability calculated at B3LYP/6-31G(d) level are 1.5390Debye, 35.6075Å3 and 1.5391×10−29cm5/esu, respectively. The reported results indicate that the compound is a promising candidate of photoresponsive materials.
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