Yazar "Sajan, D." seçeneğine göre listele

Listeleniyor 1 - 2 / 2
  • Küçük Resim Yok
    Öğe
    DFT-based molecular modeling, NBO analysis and vibrational spectroscopic study of 3-(bromoacetyl)coumarin
    (PERGAMON-ELSEVIER SCIENCE LTD, 2011) Sajan, D.; Erdogdu, Y.; Reshmy, R.; Dereli, O.; Thomas, K. Kurien; Joe, I. Hubert
    The NIR-FT Raman and FT-IR spectra of 3-(bromoacetyl)coumarin (BAC) molecule have been recorded and analyzed. Density functional theory (DFT) calculation of two BAC conformers has been performed to find the optimized structures and computed vibrational wavenumbers of the most stable one. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. Characteristic vibrational bands of the pyrone ring and methylene and carbonyl groups have been identified. The lowering of HOMO-LUMO energy gap clearly explains the charge transfer interactions taking place within the molecule. (C) 2011 Elsevier B.V. All rights reserved.
  • Küçük Resim
    Öğe
    Vibrational (FT-IR and FT-Raman) Spectral Investigations of 7-Aminoflavone with Density Functional Theoretical Simulations
    (TAYLOR & FRANCIS LTD, 2012) Erdoğdu, Y.; Dereli, Ö.; Sajan, D.; Joseph, L.; Ünsalan, O.; Güllüoğlu, M. T.
    FT-Raman and FT-IR spectra of the 7-aminoflavone have been recorded and analysed. The detailed interpretation of the vibrational spectra has been carried out with the aid of normal coordinate analysis following the scaled quantum mechanical force field methodology. The various intramolecular interactions that are responsible for stabilisation of the molecule were revealed by natural bond orbital analysis. The obtained vibrational wavenumbers and optimised geometric parameters were observed to be in good agreement with the experimental data. The carbonyl stretching vibrations have been lowered due to conjugation and hydrogen bonding in the molecules.