Article
Electronic spectra of adenine and 2-aminopurine: an ab initio study of energy level diagrams of different tautomers in gas phase and aqueous solution.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy - 1 Jun 2000
Mishra S K, Shukla M K, Mishra P C
Abstract excerpt
Ground and lowest two singlet excited state geometries of four tautomeric forms (N9H, N7H, N3H and N1H) of each of adenine and 2-aminopurine (2AP) were optimized using an ab initio approach employing a mixed basis set (6-311 + G* on the nitrogen atom of the amino group and 4-31G basis set on the other atoms). Excited states were generated employing configuration interaction involving single electron excitations...
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