Theoretical Study of Substituent Effects on Electronic Properties and Polarizability for (2, 5, 24, 27-Tetrahalogen Pentacene) Molecule

Authors

  • Dhia Hamdi Al-Amiedy College of Science for Women, University of Baghdad, Iraq
  • Rajaa Khedir Al-Yasari College of Science, University of Karbala, Iraq

Keywords:

DFT, AM1 calculation, Electronic properties, polarizability, (2, 5, 24, 27 tetrahalogen pentacen)

Abstract

DFT and semi empirical methods have been carried out studying (2, 5, 24, 27 tetrahalogen pentacen) molecules using the B3LYP functional and the 6-311G (d, p) basis set and AM1 model. Total energy, electronic properties such as; ionization potential, electron affinity, energy gap, dipole moment, polarizability and electronic potential. The calculated ionization potential (6.126 eV) and electron affinity (1.417 eV) of this molecule is in a good agreement with experimental values. All properties are calculated by using Gaussian09 program and Gaussian view 5.08 program using density function (DFT) method with basis set B3LYP/6-311G (d, p) and Semi empirical with AM1 model.

Author Biographies

Dhia Hamdi Al-Amiedy, College of Science for Women, University of Baghdad, Iraq

Physics Department

Rajaa Khedir Al-Yasari, College of Science, University of Karbala, Iraq

Physics Department

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Published

2019-05-31

Issue

Vol. 3 No. 1 (2016)

Section

Articles

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