Theoretical investigations on HOMO-LUMO and first order hyperpolarizability calculations of 2-amino-6-methyl pyridinium barbiturate tetrahydrate organic single crystal

The quantum chemical calculations for the crystal structure of 2-amino-6-methyl pyridinium barbiturate tetrahydrate (2A6MBA) were performed by Density Functional Theory (DFT) with a hybrid functional B3LYP using Gaussian 09 with 6-31G (d,p) basis set. The HOMO-LUMO energies were calculated for 2A6MBA crystal and confirms the suitability of the crystal for NLO applications. The nonlinear optical parameters such as dipole moment, polarizability, anisotropy of polarizability and first order hyperpolarizability of 2A6MBA were calculated.