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

A new stable phosphorus ylide (p-tolyl)(3)P = 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)(3)P = 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, H-1, P-31, and C-13 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