Structural, spectral, optical, thermal and quantum chemical investigations on ethylenediammonium tetrachloro zinc crystal for optoelectronic applications.

Abstract In this work a metal organic single crystal, ethylenediammonium tetrachloro zinc was investigated through combining the approach of experimental and computational method. A Well transparent non-centrosymmetric single crystal (ETZ) grown from the solvent evaporation method. The crystallinity and structural parameters are investigated by X-ray diffraction analysis. The protonation of amino groups is verified from vibrational analysis. The material holds 80% optical transparency in the entire visible region, and it has lower cut off wavelength of 233 nm. Frontier molecular orbital energies and their charge transfer mechanism are carefully investigated by frontier molecular orbital analysis. The inter and intramolecular interactions are explored through the NBO analysis. The intermolecular hydrogen bond n-σ* kinds of electronic transitions are more endowment in the ETZ molecule. The solid-state molecular packing arrangement and distinct atom to atom intermolecular interactions are briefly explained via Hirshfeld surface analysis. The SHG efficiency is 0.9 times that of standard KDP material. The dipole moment, polarizability and first-order hyperpolarizability are 17.878 D, −13.40554 × 10−24 esu and 1.719 × 10−30 esu respectively are calculated from density functional theory. The obtained results concluded that titled crystal can be a decent material for nonlinear optical applications. Highlights • Optical window of the crystal is 233–900 nm. • The melting point of the crystal is 250 °C. • Intermolecular and intramolecular interactions are analyzed. [ABSTRACT FROM AUTHOR]