Mehmet Kara

Molecular structure, spectroscopic, and density functional theory studies of o-Dianisidine

ABSTRACT 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.

Theoretical investigations on the structural, spectroscopic, electronic and thermodynamic properties of (3-Oxo-3H-benzo[f]chromen-1yl) methyl N,N-dimethylcarbamodithioate-1ex

Abstract 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.

Validation of an Instrument for Preservice Teachers and an Investigation of Their New Media Literacy

This study aims to validate a recent new media literacy (NML) instrument and investigating NML levels of Turkish preservice teachers. A refined NML framework formed the theoretical basis of the study. The data were collected from 972 preservice teachers enrolled in 11 teacher training programs in 5 public universities in Turkey. The language equivalency, construct validity, internal consistency, item consistency, and item discrimination were provided for the validity and reliability of the adapted scales. The results indicated that preservice teachers had the highest level of literacy in Functional Consuming Skills and the lowest level of literacy in Critical Prosuming Participation while differences were found in terms of gender and teacher training program. The results also expanded the new media literature and promoted the generalizability of the current NML framework with the participation of preservice teachers while producing similar findings with those of the previous ones.