A theoretical study of the effect of a tetraalkylammonium counterion on the hydrogen bond strength in Z-hydrogen maleate.

Abstract

High-level ab initio calculations (B3LYP/6-31+G and QCISD(T)/6-311+G**) were carried out to resolve the disagreement between recent experimental and computational estimates of the relative strength of the intramolecular hydrogen bond in Z-hydrogen maleate anion with respect to the normal hydrogen bond in maleic acid. The computational estimates for the… (More)

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