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Thermodynamic analysis of the solvent effect on tautomerization of acetylacetone: An ab initio approach

✍ Scribed by Ishida, Tateki; Hirata, Fumio; Kato, Shigeki

Book ID
120524544
Publisher
American Institute of Physics
Year
1999
Tongue
English
Weight
478 KB
Volume
110
Category
Article
ISSN
0021-9606

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The molecular structures of three guanine tautomers are examined using ab initio method at the MP2/6-31G\*\*//HF/6-3 IG level. The study predicts amino-oxo Gua N( 7)H tautomer (1) to be the global minimum. The second amino-ox0 Gua N( )H (2) and amino-hydroxy Gus\* N(9)H (3) tautomers have relative e