Theoretical and experimental vibrational spectroscopic study of 4-(1-Pyrrolidinyl)piperidine

Parlak C.

JOURNAL OF MOLECULAR STRUCTURE, cilt.966, ss.1-7, 2010 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 966
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1016/j.molstruc.2009.11.055
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Sayfa Sayıları: ss.1-7

Özet

FT-IR and Raman spectra together with the vibrational spectral assignments between 4000 and 400 cm(-1) of 4-(1-Pyrrolidinyl)piperidine (4-pypp) have been reported. The optimized structural parameters (bond lengths. bond and dihedral angles), normal mode frequencies and corresponding vibrational assignments of 4-pypp (C(9)H(18)N(2)) have been theoretically examined by means of B3LYP density functional method with 6-31G(d) basis set. Infrared intensity and Raman activities have also been calculated and reported. Theoretical results have been successfully compared against obtained experimental data. (C) 2009 Elsevier B.V. All rights reserved.