Ab initio SCF investigation of the potential energy surface of 4-aminobutanol
Article first published online: 19 OCT 2004
Copyright © 1993 John Wiley & Sons, Inc.
International Journal of Quantum Chemistry
Supplement: Proceedings of the International Syposium on Atomic, Molecular, and Condensed Matter Theory and Computational Methods
Volume 48, Issue Supplement 27, pages 479–490, 13/20 March 1993
How to Cite
Kelterer, A.-M. and Ramek, M. (1993), Ab initio SCF investigation of the potential energy surface of 4-aminobutanol. Int. J. Quantum Chem., 48: 479–490. doi: 10.1002/qua.560480846
- Issue published online: 19 OCT 2004
- Article first published online: 19 OCT 2004
- Manuscript Received: 24 JUN 1993
Results of an ab initio SCF (4-31G) study of the potential energy surface of 4-aminobutanol are reported. Four different intramolecular hydrogen bonds are present in the various local minima: N … HO, NH … O, C4H … O, N … HC1. These interactions are discussed and compared with those present in the homologues 3-aminopropanol and 2-aminoethanol. © 1993 John Wiley & Sons, Inc.