Synthesis, X-ray powder diffraction study, thermal analysis, Hirshfeld surface analysis and optical properties of new crystalline polymer: {(C2H10N2)(MnCl(NCS)2)2}n

Abstract

Synthesis, structural and optical properties are given for a new organic manganese pseudo halide material. The crystal structure has been solved by ab initio using direct methods from powder data and has been confirmed by additional single-crystal data collected with a CCD area detector. The structure of the {(C2H10N2)(MnCl(NCS)2)2}n reveals that the adjacent Mn(II) centres are bridged by a pair of SCN− anions to form a 1-D array giving rise to the anionic chains (MnCl(NCS)2)nn−. These chains are themselves interconnected by means of N–H•••Cl(S) hydrogen bonds originating from the organic cation [(NH3)2(CH2)2]2+. Optical parameters, such as extinction coefficient, refractive index, permittivity refractive, optical conductivity, electrical conductivity and electrical susceptibility were studied using the absorbance spectra UV-vis spectrophotometer in the spectral range 200-800 nm. Atomic Mulliken charges, energies of frontier molecular orbitals (EHOMO and ELUMO), energy band gap (EHOMO–ELUMO), chemical hardness (η), global electrophilicity index(ω) and Electronegativity (χ) were calculated by Density functional theory (DFT) using B3LYP method. The direct optical band gap energy deduced from the UV–VIS spectroscopy is Eg= 3.61 eV.