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    Calculated on 1H and 13C NMR Chemical Shifts of 2,4-Difluorobenzaldehyde Isonicotinoylhydrazone and 2,3-Dichlorobenzaldehyde Isonicotinoylhydrazone with GIAO, IGAIM, and CSGT Models
    (Wiley-Hindawi, 2009) Guenay, N.; Tarcan, E.; Avci, D.; Coemert, H.; Esmer, K.; Atalay, Y.
    The H-1 and C-13 NMR chemical shifts of the 2,4-difluorobenzaldehyde isonicotinoylhydrazone (I) and 2,3-dichlorobenzaidehyde isonicotinoylhydrazone (II) were determined with the help of full spectral analysis. The geometry and electronic structure of the title compounds were investigated at both the ab initio Hartree-Fock and the B3LYP levels with 6-31+G(d,p) basis set. The NMR data were calculated by means of the CIAO, CSGT, and IGAIM methods. All quantum-chemical calculations, including those of NMR data, were performed by ab initio level HF and DFT methods. Excellent agreement between the theoretical and experimental results was found for the HF level H-1 and C-13 chemical shifts. The parameters of molecular geometry and H-1 and C-13 chemical shift values of the title compounds (I, II) in the ground state have been calculated and and compared with corresponding experimental result. (C) 2009 Wiley Periodicals, Inc, Concepts Magn Reson Part A 34A: 297-304, 2009.
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    Molecular structure and vibrational and chemical shift assignments of 3,5-bis-(4-methylbenzoyl)-2,6-bis(4-methylphenyl)-4H-pyran-4-one: A combined experimental and theoretical analysis
    (Elsevier, 2010) Avci, D.; Coemert, H.; Tarcan, E.; Dincer, M.; Atalay, Y.
    The molecular geometry, vibrational frequencies, gauge-including atomic orbital (GIAO) H-1 and C-13 chemical shift values of 3,5-bis-(4-methylbenzoyl)-2,6-bis(4-methylphenyl)-4H-pyran-4-one in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (DFT/B3LYP) with 6-31G(d) basis set. And this structure has been confirmed by IR, C-13 and H-1 spectroscopy. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the experimental bands observed. Also, calculated C-13 and H-1 chemical shift values are compared with the experimental ones. The data of the title compound display significant molecular structure. Moreover, its IR and NMR spectroscopic analysis provide the basis for future design of efficient materials having the pyran core. (C) 2010 Elsevier B.V. All rights reserved.