Theoretical and experimental vibrational spectroscopic study of 4-(1-Pyrrolidinyl)piperidine
Articles > Article ยท 2010
Authors: Cemal PARLAK
JOURNAL OF MOLECULAR STRUCTURE, Journal Indexed in SCI Expanded, International, 2010, vol 966, pp 1-7
DOI: 10.1016/j.molstruc.2009.11.055
Summary
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.