An Investigation of nonlinear optical properties, electronic behaviour and structure-NLO relation of 1,3-Bis(3,4-dimethoxyphenyl)prop-2-en-1-one : A theoretical and computational study

摘要

The quantum chemical computations using the density functional theory have been performed in order to investigate linear and nonlinear optical properties of 1,3-Bis(3,4-dimethoxyphenyl)prop-2-en-1-one. The NLO response on the electronic structure of the molecule is studied. Energy band gap of the molecule is obtained using Highest Occupied Molecular Orbital (HOMO) energy and Lowest Unoccupied Molecular (LUMO) energy and is found to be 3.7952 eV. The effect of substitution of methoxy group to the ortho and para position of the rings are studied and the structure and the nonlinear optical response have been analyzed and compared with the other chalcone derivatives. Low energy band gap and planer structure suggest easy charge transfer within the molecule and hence a potential candidate for nonlinear optical response.