Synthesis, structural, DFT calculations and Hirshfeld surface analysis of (N-butyl-N-(4-fluorobenzyl)dithiocarbamato-S,S')-(thiocyanato-N)(triphenylphosphine)nickel(II) and preparation of nickel sulfide from nickel(II) dithiocarbamate

GRAPHICAL ABSTRACT

ABSTRACT

Bis(N-butyl-N-(4-fluorobenzyl)dithiocarbamato-S,S')nickel(II) (1) and (N-butyl-N-(4-fluorobenzyl)dithiocarbamato-S,S')(thiocyanato-N)(triphenylphosphine)-nickel(II) (2) have been prepared. Both the complexes have been characterized by elemental analyses, IR, electronic and ¹H and ¹³C NMR spectroscopy. Single crystal X-ray analysis of complex 2 showed a distorted square planar configuration around the nickel atom due to steric effect of the triphenylphosphine and the bidentate chelation by two sulfur atoms of the dithiocarbamate ligand. UV-Vis spectral data of 1 and 2 are consistent with the formation of square planar nickel(II) complexes. Hirshfeld surface analysis was also carried out to provide qualitative and quantitative insights into the intermolecular interactions in 2. Molecular electrostatic potential surface map reveals that the negative charge is delocalized over S atoms of NCS₂ and the positive charge is localized over N atom of NCS₂ group. This indicates the considerable double bond character of the C-N (thioureide) bond. Nickel sulfide nanoparticles have been prepared from complex 1 and characterized using PXRD, EDS, UV-DRS, and SEM. EDS analysis confirm the formation of nickel sulfide.

KEYWORDS:

• Ni(II) dithiocarbamate
• anagostic interaction
• nickel sulfide
• single source precursor