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Quantum Chemical Computational Elucidation on Thiosemicarbazide 5–Sulfosalicylate–Semi Organic Single Crystals for Nonlinear Optical Applications
R. Usha, N.Kanagathara, M.Magesh and V.Natarajan

The molecular structure of Thiosemicarbazide 5 Sulfosalicylate – a semi organic single crystal (T5SS) was investigated by density functional theory employing Becke’s three parameter hybrid exchange functional with Lee–Yang–Parr (B3LYP) co-relational functional involving 6-311++G(d,p) basis set. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted on the finite field approach to reveal the nonlinear optical property of the chosen crystal T5SS. The calculated first order hyperpolarizability (β) of T5SS is found to be 3.267 times that of urea which suggests that the material may be a suitable candidate for nonlinear optical applications. The Natural Bond Orbital (NBO) analysis confirms the occurrences of strong inter and intramolecular charge transfer or conjugative interaction in the molecule which enhance the increase in hyperpolarizability (β) value. Frontier molecular orbital analysis explains the eventual charge transfer occurrence between the molecules and the energy gap reflects the chemical reactivity of the molecule. The percentage of intermolecular contacts contributing to the Hirshfeld surface in T5SS crystal was obtained by Hirshfeld surface analyses with 2D fingerprint plots.

Keywords: DFT; Hirshfeld surface; HOMO and LUMO analysis; NBO analysis

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