Electronic structure of the peptide linkage. I. Equilibrium geometry and electronic properties of formhydroxamic acid

The equilibrium geometry of formhydroxamic acid has been calculated within the framework of the INDO–MO formalism. Various structural factors are analyzed and discussed in terms of the calculated force constants and charge distribution. The possibility of internal rotation around the CN bond of formhydroxamic acid has been examined. The potential energy surface for the amide‐imide tautomerism is explored by calculating the geometries and characterizing saddle points on that surface. The cyclic and open dimers of formhydroxamic acid are examined and the hydrogenbond energy and length are calculated.