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A study of methanetetraol dehydration to carbonic acid

✍ Scribed by Stanislav Böhm; Diana Antipova; Josef Kuthan

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
176 KB
Volume
62
Category
Article
ISSN
0020-7608

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✦ Synopsis

Two alternative dehydration reactions C OH ª HO CO q H O and C OH q H O 4 2 2 4 2 Ž . ª HO CO q 2H O are studied by ab initio Becke3LYPr6-311qG** and MP2r6-31G** 2 2 methods. Calculated energy and geometry characteristics of intermediates and transition states predict a catalytic effect of one water molecule and the exothermism of the transformations.

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