FT-IR, Raman and DFT studies on the vibrational spectra of 2,2-bis(aminoethoxy)propane

Abstract

Various structural forms and molecular structures of 2,2-bis(aminoethoxy)propane (baep) were examined both experimentally and theoretically including FT-IR and Raman spectroscopic methods. Among the possible structural configurations, 30 of them were handled in the framework of this study. The structural optimizations and calculations of vibrational frequencies of baep (C₇H₁₈N₂O₂) were performed using Becke-3-Lee–Yang–Parr (B3LYP) density functional methods with 6-311++G(d,p) basis set. In order to support the reliability of the vibrational assignments, total energy distributions (TED) calculations were done with scaled quantum mechanical (SQM) method. Comparison between the experimental and theoretical results regarding the mean absolute error calculations shows that the results of B3LYP method is able to give satisfactory results for the prediction of vibrational frequencies  for the studied molecule.

KEY WORDS: 2,2-Bis(aminoethoxy)propane, IR spectra, Raman spectra, Molecular structure, DFT

Bull. Chem. Soc. Ethiop. 2016, 30(1), 147-151.

DOI: http://dx.doi.org/10.4314/bcse.v30i1.14