Yazar "Tamer, O." seçeneğine göre listele

Listeleniyor 1 - 2 / 2
  • Küçük Resim Yok
    Öğe
    Molecular Modelling, Spectroscopic Characterization And Nonlinear Optical Analysis On N -Acetyl-DL-Methionine
    (Sociedad Mexicana de Física, A.C., 2020) Günay, Nergin; Tamer, O.; ;, ve diğer.
    In this present methodical study, besed on the density functional theory (DFT), the first-principles calculations have been employed suc-cessfully to study the structural and electronic properties ofN-acetyl-DL-methionine (C7H13NO3S) which is a derivative of DL-methioninewhich is also known as DL-2-amino-4-methyl-thiobutanoic acid. Optimized molecular structure, vibrational frequencies, and also13C and1H NMR chemical shift values of the title compound are provided in a detailed manner by using B3LYP and HSEH1PBE functionals byapplying 6-311++G(d,p) basis set for calculations using Gaussian 09W program. The comparison of the calculated values with the experi-mental values provides important information about the title compound. Besides the electronic properties (UV-Vis calculations) of the titlecompound, such as HOMO-LUMO energy values and energy gap, absorption wavelengths, oscillator strengths, were performed basing onthe optimized structure in the gas phase. Moreover, the molecular electrostatic potential surface, dipole moment, nonlinear optical properties,linear polarizabilities, and first hyperpolarizabilities and chemical parameters have also been studie
  • Küçük Resim Yok
    Öğe
    Theoretical Investigation of N-Methyl-N?-(4-nitrobenzylidene) pyrazine-2-carbohydrazide: Conformational Study, NBO Analysis, Molecular Structure and NMR Spectra
    (Polish Acad Sciences Inst Physics, 2015) Gunay, N.; Tamer, O.; Kuzalic, D.; Avci, D.; Atalay, Y.
    The crystal structure determination of the methylated pyrazine-2-carbohydrazide derivative, namely N-methyl-N'-(4-nitrobenzylidene)pyrazine-2-carbohydrazide were optimized to obtain its molecular geometric structure and electronic structures at the Hartree-Fock and density functional theory levels (B3LYP) with 6-311G(d,p) and 6-311++G(d,p) basis sets, using Gaussian 09W programme. The H-1 and C-13 nuclear magnetic resonance chemical shifts of the title molecule were calculated by using the gauge independent atomic orbital, continuous set of gauge transformations and individual gauges for atoms in molecules methods and were also compared with experimental values. The electronic properties high occupied and low unoccupied molecular orbitals energies were calculated and analyzed. Potential energy surface scan, natural population analysis and Mulliken atomic charges were investigated using theoretical calculations. A detailed molecular picture and intermolecular interactions arising from hyperconjugative interactions and charge delocalization of the molecule were analyzed using natural bond orbital analysis.