Repozytorium
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Kolekcje
Inne
The model analysis of the effects of electrical and mechanical anharmonicity on vibrational spectra of H-bonded complexes.
Autorzy
Rok wydania
2000
Czasopismo
Journal of Molecular Structure
Numer woluminu
552
Strony
273-282
DOI
10.1016/S0022-2860(00)00491-9
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The model of anharmonic dipole moment function is applied for the analysis of the hydrogen bridge XH⋯Y vibrations. The model allows to predict the characteristic features of the hydrogen bond formation in the intensities of ν(XH) and ν(XY) transitions. Three complexes of phenol with different proton acceptors (acetonitrile, pyridine and trimethylamine) are chosen as model systems. The experimental data and the model calculations are compared with the Density Functional Theory calculations at B3LYP/6-31G∗∗ level.
Słowa kluczowe
Hydrogen bond, Anharmonicity, Dipole moment function, Phenol
Adres publiczny
https://doi.org/10.1016/S0022-2860(00)00491-9
Strona internetowa wydawcy
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