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


Parlak C.

JOURNAL OF MOLECULAR STRUCTURE, vol.966, pp.1-7, 2010 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 966
  • Publication Date: 2010
  • Doi Number: 10.1016/j.molstruc.2009.11.055
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE
  • Page Numbers: pp.1-7

Abstract

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.