The role of water on the acid-promoted E/Z isomerization of oximes in aqueous solution
作者： S. Nsikabaka , W. Harb , M.F. Ruiz-López
DOI: 10.1016/J.THEOCHEM.2006.01.034
关键词:
摘要: Abstract Acid-promoted E / Z isomerization of oximes in water is studied by means theoretical calculations at the B3LYP/6-31G(d,p) level. We have considered a simple derivative, acetaldoxime, as model to discuss mechanism more complex systems. The solvent represented continuum or discrete-continuum model. Our suggest that occurs through formation protonated oxime–water adduct involves creation C(oxime)–O(water) bond and lies 14.2 kcal/mol above separated reactants. In this intermediate, there single CN rotation around free. previously proposed assumed addition double oxime with tetrahedral intermediate To . predict be significantly less favorable than one present work.
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