Experimental and Computational Perspectives on Bis(Creatininium) Succinate: An Efficient Organic Nonlinear Optical Material

Abstract

Abstract In this work, combined experimental and computational investigations of a promising organic nonlinear optical (NLO) material, bis(creatininium) succinate (BCS), are reported. The optical quality single crystals of BCS were grown with the dimensions of 12×2×2 mm3. Single crystal X-ray diffraction analysis reveals that BCS crystallized in the orthorhombic system with non-centrosymmetric (NCS) space group F2dd. Vibrational modes of various BCS functional groups were confirmed by using FTIR and FT-Raman spectrum. UV-Vis-NIR spectrum shows that BCS crystal has low near-UV cut-off wavelength at 261 nm and optical transparency window in the visible and near-IR (261–1100 nm) region. Photoconductivity study has been carried out magnificently for grown crystals. The nonlinear optical property such as nonlinear refractive index (n2) and nonlinear absorption coefficient (β) have been investigated by z-scan technique. Density functional theory (DFT) studies were carried out to probe Mulliken charge analysis, frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP) mapping and first order hyperpolarizability (β) for the optimized molecular structure. Experimental and computed vibrations were correlated well. All these characterization results endorse BCS as a suitable NLO candidate and are discussed in this work.