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 ketonization of vinyl alcohol in aqueous solution has been studied by means of ab initio calculations, using the STO-3G basis set. The intervention of a chain of two water molecules reduces dramatically the potential barrier. This result agrees with experimental facts.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560300403