کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1411546 | 1501865 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical and experimental vibrational spectroscopic study of 3-piperidino-propylamine
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 923, Issues 1â3, 17 April 2009, Pages 120-126
Journal: Journal of Molecular Structure - Volume 923, Issues 1â3, 17 April 2009, Pages 120-126
نویسندگان
Ãzgür Alver, Cemal Parlak, Mustafa Åenyel,