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- W2263248634 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" @default.
- W2263248634 created "2016-06-24" @default.
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- W2263248634 date "2016-02-02" @default.
- W2263248634 modified "2023-10-17" @default.
- W2263248634 title "FT-IR, Raman and DFT studies on the vibrational spectra of 2,2-bis(aminoethoxy)propane" @default.
- W2263248634 doi "https://doi.org/10.4314/bcse.v30i1.14" @default.
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