FT RAMAN OF FT RAMAN SPECTROSCOPY STUDY OF VIBRATIONAL ANALYSIS OF DIETHANOLAMINE.

Abstract

The vibrational frequencies and corresponding normal modeassignments of diethanolamine have been calculated using ab initio densityfunctional theory (B3LYP) method with 6-311++G(d,p) basis set level on theground state. Structural and spectroscopic investigations of diethanolaminewere reported. Infrared wavenumbers, infrared intensities were predicted.Calculated infrared wavenumbers and intensities were compared with FT-IRspectra of diethanolamine, supporting for a general assignment of therecorded spectra. The used scale factors which have been obtained the ratioof the frequency values of the strongest peaks in the calculated andexperimental spectra seem to cause the gained vibrations wellcorresponding to the experimental ones. Infrared wavenumbers and theirintensities of diethanolamine have been determined. There is an excellentagreement between experimental and theoretical infrared wavenumbers in theregion of (4000-400 cm-1). In order to compare of this agreement,. Thecorrelation value of diethanolamine and triethanolamine are found to be0.9912, 0.9988, respectively for B3LYP method with the 6- 311++G(d,p)basis set.