Abstract
Abstract While the oxalate ion is planar in some crystalline oxalates, it is twisted in others, with variable twist angles between the carboxylate groups. Calculations by AM1 and ab initio procedures have now shown free oxalate ion to have an orthogonal D2h structure. Introduction of disembodied charges (“sparkles”) as models of metal cations reduces the twist angle and zinc oxalate is calculated to be planar, like oxalic acid. The hydrogen oxalate anion exists in two isomeric forms with similar energies, a planar form with cis hydroxyl and an orthogonal form with trans hydroxyl.
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