Computational study on second-order nonlinear optical properties of a series of axially substituted zinc porphyrin

The second-order nonlinear optical (NLO) property of a series of axially substituted zinc porphyrin has been studied based on the density functional theory calculations. The second-order NLO property of these zinc porphyrins are sensitive to the nature of electron donor and porphyrin core according to our DFT calculations. The two-dimensional second-order NLO properties of the axially subsumed zinc porphyrin also have been considered in this work.