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An ab initio calculation of the infrared spectrum and tautomerism of guanine

✍ Scribed by Z. Latajka; W.B. Person; K. Morokuma

Book ID
119116570
Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
873 KB
Volume
135
Category
Article
ISSN
0166-1280

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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