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))(n)(n-). These chains are themselves interconnected by means of N-H center dot center dot center dot 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 20 0-800 nm. Atomic Mulliken charges, energies of frontier molecular orbitals (E-HOMO and E-LUMO), energy band gap (E-HOMO-E-LUMO), chemical hardness (eta), global electrophilicity index(omega) and Electronegativity (chi) were calculated by Density functional theory (DFT) using B3LYP method. The direct optical band gap energy deduced from the UV-VIS spectroscopy is E-g = 3.61 eV.