THE MOLECULAR STRUCTURE OF N-HYDROXYUREA

摘要

Ab initio calculations were performed on the tautomers and conformers of N-hydroxyurea using a 6-31G** basis set. The minimum-energy structures have been found and the importance of the intramolecular hydrogen bond as the stabilizing factor was pointed out. (C) 1996 John Wiley & Sons, Inc. [References: 5]