Theoretical and experimental vibrational spectroscopic study of 3-piperidino-propylamine
JOURNAL OF MOLECULAR STRUCTURE, vol.923, no.1-3, pp.120-126, 2009 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 923 Issue: 1-3
- Publication Date: 2009
- Doi Number: 10.1016/j.molstruc.2009.02.012
- Journal Name: JOURNAL OF MOLECULAR STRUCTURE
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.120-126
- Keywords: 3-Piperidino-propylamine, IR and Raman spectra, HF, DFT, DENSITY-FUNCTIONAL THEORY, HARTREE-FOCK CALCULATIONS, AB-INITIO CALCULATION, MOLECULAR-STRUCTURE, FORCE-FIELDS, FT-IR, SPECTRA, PIPERIDINE, ABSORPTION, RAMAN
- Anadolu University Affiliated: Yes
Abstract
FT-IR and Raman spectra and the vibrational spectral assignments of 3-piperidino-propylamine (3-pipa) have been reported in the region of 4000-400 cm(-1) for the first time. The molecular geometry (bond lengths, bond angles and dihedral angles) and vibrational frequencies of 3-pipa have been calculated in the ground State by using the Hartree-Fock and density functional methods (BLYP and B3LYP) with the 6-31G(d) basis set. Comparison of the observed and the calculated wavenumbers; of 3-pipa indicates that B3LYP is superior to the scaled BLYP and Hartree-Fock approach for predicting vibrational wavenumbers and the Hartree-Fock method seems very good at explaining NH(2) and CH(2) antisymmetric and symmetric vibrations in the region 3400-2800 cm(-1). (c) 2009 Elsevier B.V. All rights reserved.