Now showing items 1-3 of 3

    • 5-Methylhydantoin: from isolated molecules in a low-temperature argon matrix to solid state polymorphs characterization 

      Nogueira, Bernardo A.; Öğrüç Ildız, Gülce; Canotilho, J.; Eusebio, M. E. S.; Henriques, M. S. C.; Paixao, J. A.; Fausto, Rui (Amer Chemical Soc, 1155 16th St, Nw, Washington, Dc 20036 USA, 2017-07-20)
      The molecular structure, vibrational spectra and photochemistry of 5-methylhydantoin (C4H6N2O2; 5-MH) were studied by matrix isolation infrared spectroscopy and theoretical calculations at the DFT(B3LYP)/6-311++G(d,p) ...
    • A vibrational spectroscopy study on 3-aminophenylacetic acid by DFT calculations 

      Akkaya, Yasemin; Balcı, Kubilay; Gören, Yeliz; Akyüz, Sevim (Pergamon-Elsevier Science Ltd, The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1Gb, England, 2015-08-05)
      In this study, in which the group vibrations of 3-aminophenylacetic acid were investigated by electronic structure calculations based on Density Functional Theory (DFT), the possible stable conformers of the molecule were ...
    • Structural and Vibrational Study on Monomer and Dimer Forms and Water Clusters of Acetazolamide 

      Özel, Ayşen; Kecel Gündüz, Serda; Çelik, Sefa; Akyüz, Sevim (Hindawi Ltd, Adam House, 3Rd Flr, 1 Fitzroy Sq, London, W1T 5Hf, England, 2013)
      Experimental IR and Raman spectra of solid acetazolamide have been analysed by computing the molecular structures and vibrational spectra of monomer and dimer forms and water clusters of acetazolamide. The possible stable ...