FT-IR, RAMAN AND DFT STUDIES ON THE VIBRATIONAL SPECTRA OF 2,2-BIS(AMINOETHOXY)PROPANE

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ALVER Ö.

BULLETIN OF THE CHEMICAL SOCIETY OF ETHIOPIA, cilt.30, sa.1, ss.147-151, 2016 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 30 Sayı: 1
  • Basım Tarihi: 2016
  • Doi Numarası: 10.4314/bcse.v30i1.14
  • Dergi Adı: BULLETIN OF THE CHEMICAL SOCIETY OF ETHIOPIA
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.147-151
  • Anahtar Kelimeler: 2,2-Bis(aminoethoxy)propane, IR spectra, Raman spectra, Molecular structure, DFT, FORCE-FIELDS, CONSTANTS, NMR
  • Anadolu Üniversitesi Adresli: Evet

Özet

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.