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

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1TitleTitle of DocumentSynthesis, Crystallographic Characterization and Density Functional Study of Novel Spoke-Molecular Tetravent ethyltriphenylphosphorous Dibromide
2CreatorAuthor's name, affiliation, country 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
3SubjectDicipline(s) Chemical Science
3SubjectKeywords Organophosphorous, X-ray, DFT, AHOMA, Hardness
4DescriptionAbstract 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.
5PublishersOrganizing agency, location WWW Publications, India
6Contributor Sponsor(s) -
7DateDate (YYYY-MM-DD) -
8TypeStatus & genre Peer-reviewed Article
8TypeType
9FormateFile Formate PDF
10IdentifierUniform Resource Identifier Click Here
10IdentifierDigital Object Identifier DOI:10.7598/cst2016.1256
11SourceJournal/conference title; vol., no. (Year)Chemical Science Transactions, Volume  5 , Number  (3), (2016)
12LanuguageEnglish=en en
13RelationSupp.files
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