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

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Abstract
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.
Keywords
ENERGY DECOMPOSITION ANALYSIS, N-HETEROCYCLIC CARBENE, SCHIFF-BASE COMPLEXES, SILVER(I) COMPLEXES, MERCURY(II) COMPLEXES, CHEMICAL-BOND, SULFUR YLIDE, CL, BR, PD(II), Synthesized complexes, Antibacterial activity, X-ray crystal structure, Natural bond orbital and energy-decomposition

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MLA
Vatannavaz, Leila, et al. “New Stable Phosphorus Ylide (p-Tolyl)(3)P = CHCOC6H4 (p-CN) and Its Metal Complexes : Crystal and Molecular Structure, Theoretical Study and Antibacterial Investigation.” JOURNAL OF COORDINATION CHEMISTRY, vol. 73, no. 1, 2020, pp. 87–102.
APA
Vatannavaz, L., Sabounchei, S. J., Sedghi, A., Bayat, M., Van Hecke, K., & Rad, A. C. (2020). New stable phosphorus ylide (p-tolyl)(3)P = CHCOC6H4 (p-CN) and its metal complexes : crystal and molecular structure, theoretical study and antibacterial investigation. JOURNAL OF COORDINATION CHEMISTRY, 73(1), 87–102.
Chicago author-date
Vatannavaz, Leila, Seyyed Javad Sabounchei, Asieh Sedghi, Mehdi Bayat, Kristof Van Hecke, and Abdolkarim Chehregani Rad. 2020. “New Stable Phosphorus Ylide (p-Tolyl)(3)P = CHCOC6H4 (p-CN) and Its Metal Complexes : Crystal and Molecular Structure, Theoretical Study and Antibacterial Investigation.” JOURNAL OF COORDINATION CHEMISTRY 73 (1): 87–102.
Chicago author-date (all authors)
Vatannavaz, Leila, Seyyed Javad Sabounchei, Asieh Sedghi, Mehdi Bayat, Kristof Van Hecke, and Abdolkarim Chehregani Rad. 2020. “New Stable Phosphorus Ylide (p-Tolyl)(3)P = CHCOC6H4 (p-CN) and Its Metal Complexes : Crystal and Molecular Structure, Theoretical Study and Antibacterial Investigation.” JOURNAL OF COORDINATION CHEMISTRY 73 (1): 87–102.
Vancouver
1.
Vatannavaz L, Sabounchei SJ, Sedghi A, Bayat M, Van Hecke K, Rad AC. New stable phosphorus ylide (p-tolyl)(3)P = CHCOC6H4 (p-CN) and its metal complexes : crystal and molecular structure, theoretical study and antibacterial investigation. JOURNAL OF COORDINATION CHEMISTRY. 2020;73(1):87–102.
IEEE
[1]
L. Vatannavaz, S. J. Sabounchei, A. Sedghi, M. Bayat, K. Van Hecke, and A. C. Rad, “New stable phosphorus ylide (p-tolyl)(3)P = CHCOC6H4 (p-CN) and its metal complexes : crystal and molecular structure, theoretical study and antibacterial investigation,” JOURNAL OF COORDINATION CHEMISTRY, vol. 73, no. 1, pp. 87–102, 2020.
@article{8645722,
  abstract     = {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.},
  author       = {Vatannavaz, Leila and Sabounchei, Seyyed Javad and Sedghi, Asieh and Bayat, Mehdi and Van Hecke, Kristof and Rad, Abdolkarim Chehregani},
  issn         = {0095-8972},
  journal      = {JOURNAL OF COORDINATION CHEMISTRY},
  keywords     = {ENERGY DECOMPOSITION ANALYSIS,N-HETEROCYCLIC CARBENE,SCHIFF-BASE COMPLEXES,SILVER(I) COMPLEXES,MERCURY(II) COMPLEXES,CHEMICAL-BOND,SULFUR YLIDE,CL,BR,PD(II),Synthesized complexes,Antibacterial activity,X-ray crystal structure,Natural bond orbital and energy-decomposition},
  language     = {eng},
  number       = {1},
  pages        = {87--102},
  title        = {New stable phosphorus ylide (p-tolyl)(3)P = CHCOC6H4 (p-CN) and its metal complexes : crystal and molecular structure, theoretical study and antibacterial investigation},
  url          = {http://dx.doi.org/10.1080/00958972.2019.1710497},
  volume       = {73},
  year         = {2020},
}

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