Optimum geometries and relative energies for guanine, the imino-enol tautomer of guanine, the enol tautomer of guanine, adenine, and the imino tautomer of adenine as found by the MINDO/2 SCF MO method

Autor:	Karen Haydock, Robert D. Macelroy, Donna L. Breen, Theresa Julia Zielinski, Robert Rein
Rok vydání:	2009
Předmět:	Chemistry Guanine Condensed Matter Physics Tautomer Enol Atomic and Molecular Physics and Optics Crystallography chemistry.chemical_compound Molecular geometry Chemical bond Computational chemistry Molecule Physical and Theoretical Chemistry Solvent effects MINDO
Zdroj:	International Journal of Quantum Chemistry. 14:355-365
ISSN:	1097-461X 0020-7608
DOI:	10.1002/qua.560140733
Popis:	A MINDO/2 SCF MO geometry optimization of guanine (G), the imino-enol tautomer of guanine (G*), the enol tautomer of guanine (G**), adenine (A), and the imino tautomer of adenine (A*) was made. The optimized geometries for guanine and adenine agree well with crystallographic data. The optimized geometries for the tautomers show the correct trends in bond lengthening and bond angle adjustment. The energies of all five molecules were lowered relative to the initial assumed geometry by the optimization procedure. The energies of tautomerization were found to be 0.4, − 18.7, and 12.5 kcal for G ⇌ G*, G ⇌ G**, and A ⇌ A*, respectively. When solvent effects are included the energies of tautomerization are 5.2, − 10.0, and 8.7 kcal for G ⇌ G*, G ⇌ G**, and A ⇌ A*, respectively.
Databáze:	OpenAIRE
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