Molecular Electrostatic Potential Mapping for PANI Emeraldine Salts and Ag@PANI core-shell | ||||
| Egyptian Journal of Chemistry | ||||
| Article 11, Volume 62, The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019, July 2019, Page 99-109 PDF (1.87 MB) | ||||
| Document Type: Original Article | ||||
| DOI: 10.21608/ejchem.2019.12746.1791 | ||||
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| Authors | ||||
| N. M. Farrage1; A. H. Oraby2; E. M. Abdelrazek2; D. Atta* 1 | ||||
| 1Spectroscopy Department, Physics Division, National Research Centre, Dokki, Cairo 12622, Egypt. | ||||
| 2Physics Department, Faculty of Science, Mansoura University, Mansoura, 35516, Egypt. | ||||
| Abstract | ||||
| The quantum mechanical calculations have been utilized using the density function theory (DFT) by B3LYP method on the basis set 6-31g(d,p) to calculate the single point energy of Polyaniline emeraldine nitrate salt (PANI-nitrate). Polyaniline emeraldine sulphate (PANI-Sulphate) was also calculated on the same level. At the end the PANI-nitrate@Ag core-shell was calculated on the same level of calculations. For the previously named structures, the total dipole moment vector of every molecule was also calculated in addition to the energy band gap between the highest occupied molecular orbital (HOMO) and the lowest occupied molecular orbital (LUMO) and the distribution of the Electrostatic potential. More investigations for the studied molecules have been done in the presence of water molecules. | ||||
| Keywords | ||||
| Single point energy; DFT; PANI@Ag core-shell; HOMO-LUMO; Electrostatic potential mapping; total electron density | ||||
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