New stable phosphorus ylide (p-tolyl)₃P = CHCOC₆H₄ (p-CN) and its metal complexes: Crystal and molecular structure, theoretical study and antibacterial investigation

A new stable phosphorus ylide (p-tolyl)₃P = CHCOC₆H₄(p-CN) (Y) was synthesized and a series of novel complexes based on metalated phosphorus ylides were prepared through the reaction of (p-tolyl)₃P = CHCOC₆H₄(p-CN) with mercury(II) halides, AgNO₃ and Cd(NO₃)₂ in equimolar ratios using MeOH or CH₂Cl₂ as solvent. Characterization of the obtained compounds was also performed by elemental analysis, FT-IR, ¹H, ³¹P, and ¹³C NMR techniques. The crystal structure of complex [Y→HgCl₂] was determined by X-ray diffraction method, in which the coordination of the prepared ylide occurred to the Hg center in a symmetric halide-bridged structure. The structure and nature of Hg-C bond in the aforementioned complex were studied based on DFT method using Natural bond orbital (NBO), Energy-decomposition analysis (EDA) and ETS-NOCV. The antibacterial applicability of the synthesized mercury(II) complexes was explored against five Gram-positive and four Gram-negative bacteria types. The novelty of the presented work is: (1) the synthesis of five new complexes, (2) conducting theoretical and (3) biological investigation of the prepared complexes.