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Inne
Gas phase FT-IR spectra and structure of aminoalcohols with intramolecular hydrogen bonds. I. The shape of the ν(OH) vibrational bands in R2NC3H6OH (R=H, CH3).
Autorzy
Rok wydania
1999
Czasopismo
Numer woluminu
20
Strony
69-83
DOI
10.1016/S0924-2031(99)00023-5
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Gas phase FT-IR spectra of 3-dimethylamino-1-propanol (1) and 3-amino-1-propanol (2) are recorded. It is found that the forms with intramolecular hydrogen bonds strongly predominate up to 100°C in both compounds. The origin of multicomponent structure of ν(OH) bands is discussed on the assumption of conformational equilibria as well as the coupling between the ν(OH) vibration mode with the low frequency chelate ring deformation modes affecting the N⋯O distance. DFT ab initio calculations are performed at 6-31G(d,p) and 6-311++G(2d,2p) levels. It is concluded that the ν(OH) band structure in 1 results from high/low frequency modes coupling.
Słowa kluczowe
Ab initio, Aminopropanol, Conformation, Gas phase IR spectra, Hydrogen bond, Multicomponent bands structure
Adres publiczny
https://doi.org/10.1016/S0924-2031(99)00023-5
Strona internetowa wydawcy
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