Journal
JOURNAL OF MOLECULAR MODELING
Volume 15, Issue 3, Pages 223-232Publisher
SPRINGER
DOI: 10.1007/s00894-008-0397-6
Keywords
Density functional theory; Enol-imine; Keto-enamine tautomerizm; Schiff bases; Solvent effect
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The tautomerization mechanism the isolated and monohydrated forms of two Schiff bases 1 and 2, and the effect of solvation on the proton transfer from enol-imine form to the keto-enamine form have been investigated using the B3LYP hybrid density functional method at the 6-31G** basis set level. The barrier heights for H2O-assisted reactions are significantly lower than that of unassisted tautomerization reaction in the gas phase. Nonspecific solvent effects have also been taken into account by using the continuum model (IPCM) of four different solvent. The tautomerization energies and the potential energy barriers are decreased by increasing solvent polarity.
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