Theoretical and FT-IR, FT-Raman studies of nipecotamide and its tautomers, isomers

YURDAKUL Ş., Yasayan N. C.

OPTICS AND SPECTROSCOPY, vol.114, no.4, pp.500-508, 2013 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 114 Issue: 4
  • Publication Date: 2013
  • Doi Number: 10.1134/s0030400x13040176
  • Journal Name: OPTICS AND SPECTROSCOPY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.500-508
  • Gazi University Affiliated: Yes

Abstract

The structure, conformers, energies and vibrational spectra of the important nipecotamide molecule have been characterized by FT-IR (mid-IR, far-IR), FT-Raman spectroscopy and by DFT calculations. The structure is optimized by B3LYP/6-311++G(d,p) calculations. All vibrational frequencies assigned in detail with the help of total energy distribution (TED). The calculated vibrational wavenumbers were compared with IR and Ra experimental data. In the most stable tautomer (NT-1), the piperidine ring adopts the chair conformation and the amide group is in the axial orientation and is stabilized by an intramolecular N-HaEuro broken vertical bar O hydrogen bond of 4.37 .