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Emerging Trends in Chemical Engineering

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

  1. Dhia Hamdi Al-Amiedy
  2. Rajaa Khedir Al-Yasari

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.

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