Hartree-Fock and Density Functional Theory (B3LYP, B3PW91) calculations for the ground state of (3-Oxo-3Hbenzo[ f]chromen-1-yl) methyl N,N-dimethylcarbamodithioate have been presented and the calculated structural parameters and energetic properties have been compared with the available X-ray diffraction data. The vibrational frequencies have been calculated using optimized geometry of the molecule. The conformational properties of the molecule have been determined by computing molecular energy properties, in which torsional angle varied from -180° to +180° in steps of 10°. Moreover, natural bond orbital analysis and atomic charge analysis have been performed. Besides, HOMO and LUMO energies have been calculated and their pictures have been presented. Finally, molecular electrostatic potential and thermodynamic properties have been calculated. It is seen that the obtained theoretical results agree well with the available experimental values. In all the calculations, except for optimization and vibrational calculations, B3LYP level of theory with 6-311++G(d,p) basis set has been used.

The structural, electronic, mechanic and vibrational properties of B2-type scandium intermetallic compounds, ScCo, ScRh and ScIr, are studied by performing ab-initio density functional theory using the Vienna Ab initio Simulation Package (VASP). The exchange correlation potential within the generalized-gradient apraximation (GGA) of projected augmented plane-wave (PAW) is used. The calculated structural parameters, such as the lattice constant (a 0), bulk modulus (B) and its pressure derivative (B) are calculated in the CsCl-(B2) structure. The electronic properties of the ScCo, ScRh and ScIr compounds are quantitatively analyzed using band structure and density of states (DOS). The electronic properties such as band structure and DOS reveal that considered scandium compounds are metallic in nature with large overlap at Fermi level. The elastic constants of these compounds are investigated using stress-strain method. Present results for elastic constants show that considered compounds are mechanically stable. Furthermore the effect of pressure on electronic properties and elastic constants are also investigated. The computed phonon dispersion curves show that these compounds are dynamically stable. The obtained results are compared with the available experimental and theoretical studies.

o-Dianisidine has been characterized by the FT-IR, UV-Vis, and X-ray single-crystal determination. The compound crystallizes in the orthorhombic space group Pbca with a = 7.2593 (4) Å, b = 21.3485 (10) Å, c = 16.5835 (11) Å and Z = 8. Density functional theory has been used in the computation of the molecular geometry and harmonic vibrational wavenumbers. The calculated molecular geometry parameters have been compared with X-ray data. UV-Vis spectra of the compound have been predicted using the time-dependent density functional theory and good agreement between the calculated and experiment is determined. Besides, molecular electrostatic potential, frontier orbital analysis, and nonlinear optical properties were performed by using density functional theory calculations.