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Ab initio SCF structure investigation of β-hydroxypropionic acid and 3-aminopropionamide (1996)

Cheng, Vincent K. W. ; Flock, Michaela ; Ramek, Michael

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 57 (1996), S. 929-941

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Details

ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: The potential energy surfaces of β-hydroxypropionic acid and 3-aminopropionamide have been investigated by means of RHF/4-31G calculations. Structures, reaction paths for internal rotations, and the respective energy barriers are reported. The influence of the various intramolecular interactions on structural and energetical properties is shown and compared to the results previously obtained for β-alanine. © 1996 John Wiley & Sons, Inc.

Additional Material: 7 Ill.

Type of Medium: Electronic Resource

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