Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1411546 | Journal of Molecular Structure | 2009 | 7 Pages |
Abstract
FT-IR and Raman spectra and the vibrational spectral assignments of 3-piperidino-propylamine (3-pipa) have been reported in the region of 4000-400Â cmâ1 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 NH2 and CH2 antisymmetric and symmetric vibrations in the region 3400-2800Â cmâ1.
Keywords
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Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Ãzgür Alver, Cemal Parlak, Mustafa Åenyel,