Abstract
A new organic,l-methylpiperazine-1,4-diium bis(hydrogen oxalate) (compound 1) has been synthesized at room temperature. This compound was subject to various characterization studies such as elemental analysis, powder X-ray diffraction, FTIR, UV-Vis and NMR spectroscopy. The structure of the crystal was confirmed by powder X-ray diffraction analysis. The C-13 CP-MASNMR spectrum confirms the results predicted by X-ray diffraction. The Hirshfeld surface analysis and fingerprint plot of the compound has been presented to explore the nature of non-covalent interactions and their relative contributions in building the solid-state architecture. Furthermore, the density functional theory (DFT) methods were used to explore the optical and nonlinear optical (NLO) properties of compound 1. The calculated isotropic (alpha(iso)) and anisotropic (alpha(aniso)) linear polarizabilities are found to be28.42 x 10(-24) esu and 4.81 x 10(-24) esu, respectively. While the average third-order NLO polarizability of compound 1 is found to be 40.64 x 10(-36) esu at M0616-31 + G* level of theory. A comparison of amplitude of the studied compound with a prototype NLO molecule of para-Nitroaniline (7.41 x 10(-36) esu) showed that amplitude of compound 1 is similar to 5 times larger as compared to that of p-NA. Moreover, the frontier molecular orbitals, molecular electrostatic potential maps are drawn to get several structure-property insights for compound 1. (C) 2020 Elsevier B.V. All rights reserved.