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RESEARCH PRODUCT
The molecular structure of N-hydroxyurea
Gianfranco La MannaGiampaolo Baronesubject
Computational chemistryChemistryHydrogen bondAb initio quantum chemistry methodsIntramolecular forceMoleculeN-HydroxyureaPhysical and Theoretical ChemistryCondensed Matter PhysicsConformational isomerismTautomerAtomic and Molecular Physics and OpticsBasis setdescription
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. © 1996 John Wiley & Sons, Inc.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1996-03-05 |