Molecular Electrostatic Potential Mapping for PANI Emeraldine Salts and Ag@PANI core-shell

Document Type : Original Article

Authors

1 Spectroscopy Department, Physics Division, National Research Centre, Dokki, Cairo 12622, Egypt.

2 Physics 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

Main Subjects

Egyptian Journal of Chemistry
Volume 62, The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019
The First International Conference on Molecular Modeling and Spectroscopy 19-22 February, 2019
July 2019
Pages 99-109

Files

Cited by

History

  • Receive Date: 28 February 2019
  • Revise Date: 13 May 2019
  • Accept Date: 17 May 2019

Share

How to cite

Statistics