Molecular modeling analyses for polyvinylidene X (X=F, Cl, Br and I)
Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes; Ibrahim, Medhat; Yahia, Ibrahim S.; Zahran, Hebay; ibrahim, asmaa;
Abstract
© 2019 by the authors. Polyvinylidene (PVDF) substituted with different halogens (F, Cl, Br and I) has been studied theoretically by performing some semi-empirical calculations at PM3 to obtain some physical parameters and improve the electronic properties. As a result of substitution bond length increases from 1.1083 Ǻ to 1.9921 Ǻ; bond angels decreased from 105.5120° to95.3750°; total dipole moment is increased from 0.0013 to 9.8242 Debye and the energy gap is decreased from 14.2929 to 6.1591eV. In addition, ESP results are indicated that the electro-negativity of the studied model molecules is increased upon substitution. The change in these calculated physical parameters reflects the reactivity of PVD.
Other data
| Title | Molecular modeling analyses for polyvinylidene X (X=F, Cl, Br and I) | Authors | Prof. Dr. Hanan Gouda Abdelwahab Ahmed Elhaes ; Ibrahim, Medhat; Yahia, Ibrahim S.; Zahran, Hebay; ibrahim, asmaa | Keywords | Geometrical parameters;TDM and HOMO/LUMO band gaps;PVD | Issue Date | 1-Jan-2019 | Publisher | BIOINTERFACE RESEARCH APPLIED CHEMISTRY | Journal | Biointerface Research in Applied Chemistry | ISSN | 2069-5837 | DOI | 10.33263/BRIAC92.890893 | Scopus ID | 2-s2.0-85064948268 | Web of science ID | WOS:000467145400008 |
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