Effect of π-conjugated molecules on electronics properties of benzene-diamine derivatives

  • Mohsin Al-Khaykanee Deportment of Physics, College of Science, University of Babylon
  • Ali Al-Jawdahb Deportment of Physics, College of Science, University of Babylon
Keywords: Electronic properties, dihedral angle, conjugated system, SIESTA code

Abstract

The present work shows a theoretical results that have been used the functional Hybrid of three parameters Lee-Yang-Parr (B3LYP) of the quantum mechanical approach for density functional theory with (Spanish Initiative for Electronic Simulations with Thousands of Atoms) SIESTA code. All calculations were carried out employing the used method at the Gaussian 09 package of programs. It was reported the main point for research on dominance of the bandgap of elongated pi-conjugated molecules by using different chemical groups replacing hydrogen atom in the most molecules that used in this work. The side groups creates another factor that controls the value of the band gap. The dihedral angle between the two phenyl rings plays more important role in controlling the band gap in these molecules.

Published
2021-09-01
How to Cite
1.
Al-Khaykanee M, Al-Jawdahb A. Effect of π-conjugated molecules on electronics properties of benzene-diamine derivatives. IJP [Internet]. 1Sep.2021 [cited 19Sep.2021];19(50):70-6. Available from: https://ijp.uobaghdad.edu.iq/index.php/physics/article/view/658
Section
Articles