Journal Title
Title of Journal: Struct Chem
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Abbravation: Structural Chemistry
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Authors: Hang Sun Haoran Li
Publish Date: 2014/10/10
Volume: 26, Issue: 2, Pages: 587-597
Abstract
Due to the insufficient understanding of the intramolecular protontransfer reactions in the heteroatomssubstituted propylene and pentadiene relevant geometrical electronic and energetic properties of propylene derivatives 1–12 and pentadiene derivatives 13–24 have been investigated theoretically It appears that the “enol” form is thermodynamically less stable than the corresponding tautomer except for 9 12 and 21 Owing to the stabilization effects of the heteroatoms the protontransfer reactions are more favorable for the heteroatomssubstituted cases than that of the corresponding propylene or pentadiene The protontransfer barriers in the propylene derivatives are higher than those in the corresponding pentadiene derivatives due to the different steric conditions for the formation of transition states These barriers have a linear correlation with the charges of their transferred hydrogen atoms Relevant geometric and electronic variations have also been studied Specially H2O assists the protontransfer reactions in propylene derivatives but inhibits these reactions in pentadiene derivatives The above trends are slightly changed when the polarizablecontinuumbased aqueous phase is considered
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