synthesis, characterisation, crystal structure, dft, and hirshfeld surface study of a slightly distorted tetrahedral zn(ii) complex based on triphenylphosphanol

An intriguing novel complex, [zncl2(ph3poh)2], containing two equivalents of triphenylphosphanol (ph3poh), was synthesized by reacting anhydrous zncl2 with triphenylphosphine in methanol, yielding a dichlorobis(triphenylphosphanol)-zinc(ii) complex with the chemical formula c36h32cl2o2p2zn. the synthesized zinc complex was fully identified by molar conductivity, magnetic susceptibility, ft-ir, uv-vis spectroscopy, and single-crystal x-ray diffraction (xrd). the single-crystal x-ray diffraction study proves that the complex possesses a metal-to-ligand ratio of 1:2, with each ph₃poh ligand coordinating to the zn(ii) center in an unidentate mode via its oxygen atom. spectroscopic analyses, along with single-crystal xrd results, validated the mononuclear configuration of the zinc(ii) complex. calculations were carried out utilizing density functional theory (dft) at the b3lyp/6-311g level for the ligand and the b3lyp/lanl2dz level for the zn(ii) complex. these computations evaluated the kinetic stability and reactivity of the ligand and its zinc complex by measuring the homo-lumo electronic energy levels and generating the molecular electrostatic potential (mep) map. the natural bond orbital (nbo) analysis revealed that the charge on the zinc ion decreased from +2.0 e to +0.989 e upon complexation. according to the hirschfeld surface study, measured over dnorm, shape index, and curvedness, the main intermolecular interactions contributing to crystal packing are h... cl/cl...h, c...h/h...c, and h... h.