First pages:

Abstract: The main purpose of this thesis was to perform computational investigations on Nitron compound and its derivative( Nitro - Nitron) using Density Functional Theory (DFT) at an appropriate high level of theory and comparison with experimental data, in order to get better insight into the structures and energetic features of these compounds. The DFT calculations have been performed using Gaussian 09 program with GUI(Graphical User Interface) called Gaussview 5.08. The present study is separated in three parts, in part I, optimized geometrical parameters, vibrational frequencies, electronic maximum absorption wavelength in gas phase and solvent case (chloroform), and frontier orbitals (HOMO - LUMO), electrostatic potential surface (EPS), Mullikan and Natural atomic charge distributions of 1,4 - diphenyl - 3 - (phenylammonio) - 1H - 1,2,4 - triazolium(inner salt), (C20H16N4), commonly well - known as Nitron, were calculated by using DFT/B3LYP method with 6 - 311G(d,p) basis set. The Fourier Transform - Infrared (FT - IR) solid phase spectrum of the title compound was recorded in the spectral range (4000 - 400) cm - 1. The difference between the scaled wavenumbers and the observed values of most of the vibrational modes is nearly small. The UV - Vis spectrum was measured in the spectral range (200 - 800) nm in chloroform solution. The theoretical electronic (UV - Vis) spectrum calculated using the TD - DFT(C - PCM) method with chloroform solvent is more suitable than the gas phase to the experimental spectrum. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule.In part II of this thesis, the synthesis and characterization of a novel compound, (1,4 - Diphenyl - 3 - (p - nitrophenylamino) - 1,2,4 - triazolium hydroxide inner salt (Nitro - Nitron), (C20H15N5O2) were reported. The spectroscopic investigations of the novel compound were studied by 1H NMR, FT - IR, UV/Vis techniques. The 1H NMR spectra were recorded in DMSO solution. FT - IR spectrum in solid state was observed in the region 4000 - 400 cm - 1. The UV/Vis absorption spectrum of the compound which dissolved in chloroform was recorded in the range 200 - 800 nm. The structural data, fundamental vibrational modes, 1H NMR chemical shifts, frontier orbital energies(HOMO,LUMO), electrostatic potential surface (EPS), Mullikan and Natural atomic charge distributions, and band gap energy of the compound in the ground state were calculated using density functional theory(DFT) employing B3LYP/6 - 311G(d,p) basis set. The HOMO and LUMO analysis were used to elucidate information regarding charge transfer within the molecule. Based on the optimized geometry and by using time - dependent density functional theory (TD - DFT) methods in vacuum and solution(chloroform), the allowed excitation and oscillator strengths of electronic absorption spectrum were predicted. The solvation effects have been included by means of the conductor - like polarizable continuum model CPCM. chemical shifts were calculated using the Gauge - Independent Ato mic Orbital (GIOAO) method. In part III, The results of Hall effect and D.C electrical conductivity studies of the Nitron and its derivative (Nitro - Nitron) compounds are described in this part. The temperature dependence of semi - conductivity is also described. The values of carriers concentration, mobility, conductivity, resistivity, Hall coefficient, and thermal activation energy, are also presented.Finally, a comparison between the experimental data and the calculated results of three parts of this thesis appeared a good agreement