ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
The relative stability of the four tautomeric forms of α-hydroxytetronic acid was calculated with full geometry optimization at the STO-3G, 3-21G, 6-31G*, and 6-31G** SCF levels. Correlation effects were estimated using the MP2 method. Intramolecular hydrogen bonds are found to be of primary importance for the relative stability of the various tautomers, and the same tautomer that in the case of L-ascorbic acid is experimentally observed in the crystal as well as in solution is found to be the most stable one, if polarization functions on the hydrogen atoms are taken into account. It is concluded that even in the gas phase this tautomer predominates in α-hydroxytetronic acid as well as in L-ascorbic acid. © 1994 John Wiley & Sons, Inc.
Zusätzliches Material:
3 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560500602
