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Title
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New stable phosphorus ylide ( p -tolyl) 3 P = CHCOC 6 H 4 ( p -CN) and its metal complexes: Crystal and molecular structure, theoretical study and antibacterial investigation
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Type
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JournalPaper
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Keywords
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Phosphorus ylides (p-tolyl)3P ¼ CHCOC6H4(pCN); Synthesized complexes; Antibacterial activity; X-ray crystal structure; Natural bond orbital and energy-decompositio
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Abstract
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A new stable phosphorus ylide (p-tolyl)3P¼ 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)3P¼ 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
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Researchers
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Abdolkarim Chehregani Rad (Not In First Six Researchers), KRISTOF VAN HECKE (Fifth Researcher), Mehdi Bayat (Fourth Researcher), Asieh Sedghi (Third Researcher), seyyed javad seyyadzadeh sabounchei (Second Researcher), (First Researcher)
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