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Theoretical investigation of tautomeric equilibrium inortho-hydroxy phenyl Schiff bases.
Autorzy
Rok wydania
2008
Czasopismo
Numer woluminu
463
Strony
426-430
DOI
10.1016/j.cplett.2008.08.076
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
This Letter presents a study of the tautomeric equilibrium in ortho-hydroxy phenyl Schiff bases. The influence of substitution and solvent (simulated by the self-consistent reaction field model, SCRF) on the energy barrier of the transition state and on proton transfer is investigated. Dependencies of the HOMA and HOSE aromaticity indices on the molecular, transition state, and proton transfer forms were obtained. The state of chelate chain and phenyl ring aromaticity depending on the tautomeric equilibrium is studied.
Adres publiczny
https://doi.org/10.1016/j.cplett.2008.08.076
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