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Inne
Influence of substituents on the anharmonicity of ν s(OH) vibration in phenol derivatives explored by experimental and theoretical approach.
Autorzy
Rok wydania
2005
Czasopismo
Journal of Physical Chemistry A
Numer woluminu
109
Strony
2317-2324
DOI
10.1021/jp0455273
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Very good reproducibility of the first five vibrational transitions of phenol in the gas phase by the MP2/ 6-31G** potential for O−H bond stretching was found. The vibrational levels were calculated by a program for variational solving of the time-independent Schrödinger equation in one dimension. Relative intensities of particular transitions were determined on the basis of the function of the dipole moment. The substituent effects on the νs(OH) transitions and on the intensity of these transitions, as well as on the structure of eleven phenols, was analyzed as a function of the pKa values.
Słowa kluczowe
Aromatic compounds, Chemical calculations, Energy levels, Oscillation, Reaction products
Adres publiczny
https://doi.org/10.1021/jp0455273
Strona internetowa wydawcy
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