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  • Chem Sci Trans., 2016, 5(3),  pp 674-686  

    DOI:10.7598/cst2016.1256

    Research Article

    Synthesis, Crystallographic Characterization and Density Functional Study of Novel Spoke-Molecular Tetravent ethyltriphenylphosphorous Dibromide

  • A. M. MKADMH*, A. M. ABU-SHANAB, R.Y. MORJAN, Z. SAFI, ROBIN G. PRITCHARD and JOHN M. GARDINER
  • Chemistry Department, College of Applied Science, Al-Aqsa University, Gaza- Palestine
    Chemistry Department, College of Science, Islamic University of Gaza, Gaza-Palestine
    Chemistry Department, College of Applied Science, Al-Azhar University, Gaza- Palestine
    School of Chemistry, The University of Manchester, Manchester, M13 9PL, UK
    Manchester Institute of Biotechnology, School of Chemistry, Faculty of EPS, The University of Manchester, Manchester M1 7DN, UK
  • Abstract

    A novel molecular tetravalent ethyltriphenylphosphorous dibromide ((C6H5)3PCH2Br2 ) has been synthesized in toluene and has been characterized by single crystal x-ray crystallography. Theoretical studies have been conducted utilizing DFT(B3LYP/6-311+G(d,p) level of theory both in gas phase and solution using diverse solvents. Potential surface energy calculations revealed the existence of the tetravalent diionic form as a global minimum except in dimethylsulfoxide where our adduct is more stable. Calculations showed that the Br-Br bond distance is in quadratic variation with the medium dielectric constant. The unusual Br-Br lengthen is reasonably rationalized in terms of charge transfer of electron density from the  clouds in phenyl moieties to the σ* of the dibromine entity. The average harmonic oscillator index of aromaticity of the complex are found suffering a deviation from unity.

    Keywords

    Organophosphorous, X-ray, DFT, AHOMA, Hardness

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