论文部分内容阅读
The vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4 000~400and 4 000~400cm-1 respectively,for N-[4-[1-hydroxy-2-[(1-methyl ethyl)amino]ethyl]phenyl]methane sulfonamide(HPAEPMS)molecule.Theoretical calculations were performed by ab initio Density Functional Theory(DFT)method using 6-31G(d,p)basis set.The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution(PED).The results of the calculations were applied to simulated spectra of the title compound,which show excellent agreement.
The vibrational spectral analysis was carried out by using FT-Raman and FT-IR spectroscopy in the range 4 000-400 and 4 000-400 cm -1 for N- [4- [1-hydroxy-2 - [(1-methyl ethyl] phenyl] methane sulfonamide (HPAEPMS) molecule.Theoretical calculations were performed by ab initio Density Functional Theory (DFT) method using 6-31G (d, p) basis set.The complete vibrational assignments of wavenumbers were made on the basis of potential energy distribution (PED). The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement.