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Inne
Intramolecular hydrogen bond in molecular and proton-transfer forms of Schiff bases.
Autorzy
Rok wydania
2004
Czasopismo
Numer woluminu
297
Strony
323-332
DOI
10.1016/j.chemphys.2003.10.035
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
The force field and structural parameters modifications upon the formation of intramolecular hydrogen bond and proton transfer reaction in N-methyl-2-hydroxybenzylidene amine (HBZA) are determined on the basis of ab initio and DFT calculations. Reliability of the calculations is verified by comparing of the theoretical vibrational spectra with those experimentally determined in the gas phase. A model of resonance interactions is applied and the quantitative contribution of ortho-quinoid structure in the particular conformers is estimated. A comparison is also made to the systems without π-electron coupling (Mannich bases).
Słowa kluczowe
Ab initio and DFT calculations, Schiff bases intramolecular hydrogen bond, Keto forms, Gas phase IR spectra
Adres publiczny
https://doi.org/10.1016/j.chemphys.2003.10.035
Strona internetowa wydawcy
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