Hirshfeld surface analysis and DFT studies on molecular structure, vibrational spectra, NMR chemical shifts and NBO analysis of Bis(2-hydroxyethyl(phenyl)carbamodithioate) nickel (II)

Abstract

The ‘Bis(2-hydroxyethyl(phenyl)carbamodithioate) nickel (II)’ compound, C18H20N2NiO2S4 was synthesized and verified by single crystal X-ray diffraction. The molecule was characterized by FT-IR and NMR spectroscopies and computed in ground state by Density Functional Theory (DFT/B3LYP) via mixed basis set at unrestricted B3LYP/GENECP level of theory with 6–311++G (d, p), for C, N, H, O, S and landl2dz for Ni. The optimized geometric parameters, vibrational frequencies and NMR chemical shifts showed good consistency with the experimental data. The correlation plots for the experimental versus theoretical values establish correlation coefficient of close to 1, hence optimal agreement in the experimental and the theoretical data. Hirshfeld surface analyses (dnorm surfaces and two-dimensional fingerprint plots) for C18H20N2NiO2S4 are presented and discussed. Natural Bond Orbital (NBO)analysis was also calculated to explore the interactions and charge transfers among different orbitals and lone pairs taking place within the titled compound.