Repozytorium
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Kolekcje
Inne
Inelastic neutron scattering and vibrational spectra of 2-(N-methyl-α-iminoethyl)-phenol and 2-(N-methyliminoethyl)-phenol : experimental and theoretical approach.
Autorzy
Rok wydania
2008
Czasopismo
Journal of Molecular Structure
Numer woluminu
880
Strony
97-108
DOI
10.1016/j.molstruc.2007.11.045
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The infrared, Raman, and inelastic neutron scattering (INS) spectra of two ortho-hydroxy aryl Schiff’s bases, 2-(N-methyliminoethyl)-phenol and 2-(N-methyl-α-iminoethyl)-phenol, were recorded. Ab initio molecular orbital calculations employing the DFT (B3LYP) method with the 6-31G∗∗ basis set for both compounds were done. Assignments of vibrational modes within the 3500–50 cm−1 spectral region were carried out. On the basis of the DFT calculations, four rotomers of 2-(N-methyl-α-iminoethyl)-phenol were analysed.
Słowa kluczowe
Ortho-hydroxy aryl Schiff’s bases, Inelastic neutron scattering, Hydrogen bond, Potential energy distribution (PED), Isotope effect
Adres publiczny
https://doi.org/10.1016/j.molstruc.2007.11.045
Strona internetowa wydawcy
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