Infrared spectra simulation for some sulfonamides by using semi-empirical methods


Topacli C., Topacli A.

SPECTROSCOPY LETTERS, cilt.35, ss.207-217, 2002 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 35 Konu: 2
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1081/sl-120003806
  • Dergi Adı: SPECTROSCOPY LETTERS
  • Sayfa Sayıları: ss.207-217

Özet

Infrared (IR) spectra of sulfadimethoxine (SDMX), sulfamethoxazole (SMX) and sulfanilamide (SD) have been simulated by a set of the semi-empirical methods supplied by the HyperChemTM package. Before the IR simulations, the initial geometries of the molecules were built by means of X-ray diffraction data and standard parameters and full geometry optimizations were performed with the unrestricted Hartree-Fock basis, Polak-Ribiere conjugate gradient algorithm. It was found that IR spectra simulated by the semi-empirical method MIND03 gives the best match to the observed spectra and also this method provides the best linearity between calculated and experimental wave numbers (with a correlation coefficient of 0.99780). The certain assignment of the most useful vibrational modes of sulfonamides were determined by using semi-empirical methods. At the same time, none of the methods is able to predict infrared intensities and a spectral intensity pattern.