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


YURDAKUL Ş. , Yasayan N. C.

OPTICS AND SPECTROSCOPY, cilt.114, sa.4, ss.500-508, 2013 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 114 Konu: 4
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1134/s0030400x13040176
  • Dergi Adı: OPTICS AND SPECTROSCOPY
  • Sayfa Sayıları: ss.500-508

Özet

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 .