Solvent-free mechanochemical synthesis, hirshfeld surface analysis, crystal structure, spectroscopic characterization and NBO analysis of Bis(ammonium) Bis((4-methoxyphenyl) phosphonodithioato)-nickel (II) dihydrate with DFT studies

Abstract

Abstract The green chemistry route for synthesis of dithiophosphonate nickel complex of the type, [Ni{S2P(O) (4-C6H4–OMe)}2]·2NH4·2H2O was reported1 and the structure confirmed by single crystal XRD. This work deals with FT-IR, and NMR spectral, NBO and Hirshfeld surface studies on bis(ammonium) bis((4-methoxyphenyl) phosphonodithioato)-nickel dihydrate. The molecular structure, vibrational frequencies and intensity of the vibrational bands were interpreted with the aid of structure optimizations and geometrical parameter calculations based on density functional theory (DFT) method via mixed basis set at B3LYP/GENECP level of theory. The 13C and 1H Nuclear Magnetic Resonance (NMR) of the complex were computed by gauge independent atomic orbital (GIAO) method and compared with experimental chemical shift. The reported experimental and calculated results were correlated and was further expressed with correlation plots and correlation coefficient. Matching consistency resulted between computed data on optimized geometric parameters, vibrational frequencies and NMR chemical shifts and their corresponding experimental data. Computed Natural Bond Orbital (NBO) analysis explore the interactions as well as charge transfers among different orbitals and lone pairs happening within the compound. Hirshfeld surface analyses further establish and quantify intermolecular interactions of [Ni{S2P(O)·(4-C6H4–OMe)}2]·2NH4·2H2O.