Abstract
Semiempirical (AM1 and PM3) and ab initio Hartree-Fock and Moeller-Plesset (MP2) calculations using the 3-21G, 3-21G(d), 6-31G(d,p), 6-311G(d,p) basis sets are reported for the E and Z conformations of both the keto and iminol tautomers of formohydroxamic acid. Semiempirical and Hartree-Fock calculations are also reported for several substituted hydroxamic acids. The HF calculations tend to favor the non-hydrogen-bonding E forms, while the MP2 calculations predict both of the Z forms to be close in energy
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