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Research Paper | Physics Science | Iraq | Volume 4 Issue 1, January 2015

Density Functional Theory Investigation of the Physical Properties of Dicyano Pyridazine Molecules

Fouad N. Ajeel | Alaa M. khudhair | Anees A. Mohammed

Abstract: Quantum calculations of the physical properties (electronic and vibrational), based on density functional theory (DFT) method at B3LYP/6-31G** level of theory, were performed, by means of the Gaussian 09 set of programs, to investigate the effect of the addition of the radical CN on pyridazine molecules. The best geometry, the total energy, frontier molecular orbital energies (HOMO and HUMO), energy gap, ionization potential, electron affinity, electronegativity, chemical hardness, chemical softness, electrophilicity, dipole moment and the harmonic vibration frequencies were calculated and discussed for the study molecules. The electronic properties are computed by two different methods, a finite difference approximation and Koopmans theorem. The study clearly shows that adding the radicals CN cause decreased the energy gap and the chemical hardness, and increase the electrophilicity. Therefore, the presence of these radicals improves the conductivities and enhances the solubility and reactivity. All the results indicate that the molecule 2, 4- (CH) N (CN) 2 is the best option for n-type organic semiconductors.

Keywords: DFT, B3LYP, Koopmans theorem, HOMO, energy gap, IR spectra

Edition: Volume 4 Issue 1, January 2015,

Pages: 2334 - 2339