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Synthesis, Crystallographic Characterization and Density Functional Study of Novel Spoke-Molecular Tetravent ethyltriphenylphosphorous Dibromide |
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1 | Title | Title of Document | Synthesis, Crystallographic Characterization and Density Functional Study of Novel Spoke-Molecular Tetravent ethyltriphenylphosphorous Dibromide |
2 | Creator | Author'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
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3 | Subject | Dicipline(s) | Chemical Science |
3 | Subject | Keywords | Organophosphorous, X-ray, DFT, AHOMA, Hardness |
4 | Description | 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. |
5 | Publishers | Organizing agency, location | WWW Publications, India |
6 | Contributor | Sponsor(s) | - |
7 | Date | Date (YYYY-MM-DD) | - |
8 | Type | Status & genre | Peer-reviewed Article |
8 | Type | Type | |
9 | Formate | File Formate | PDF |
10 | Identifier | Uniform Resource Identifier | Click Here |
10 | Identifier | Digital Object Identifier | |
11 | Source | Journal/conference title; vol., no. (Year) | Chemical Science Transactions, Volume 5 , Number (3), (2016) |
12 | Lanuguage | English=en | en |
13 | Relation | Supp.files | |
14 | Coverage | | - |
15 | Copyright | Copyright and permissions | |
Chemical Science Transactions | Chem Sci Trans | CST | Online Chemistry Journal | Open Access
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