Hydroxamic chelates of boric acid, a density functional study

A density functional study of the neutral and ionic chelates of boric acid with formohydroxamic acid is performed. Optimum structures were determined for the chelates, and the IR spectrum for the bis(hydroxamate) boron chelat e was compared to the experimental spectrum obtaining an excellent agreemen t. Two bands that were unassigned experimentally were identified with the a id of the theoretical calculations. The enthalpies of formation of formohyd roxamic acid (-50.2 +/- 2 kcal/mol) as well as those of the bis(hydroxamate ), hydroxamate-hydroximate and bis(hydroximate) boron chelates (3.8 +/- 2, - 145 +/- 2 and -155 +/- 2 kcal/mol, respectively) were determined. (C) 200 1 Elsevier Science B.V. All rights reserved.