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Anionic and Neutral Complexes of Uracil and Water
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Abstract
Several isomeric structures of the uracil−water complex and its covalent-bound anion were calculated ab initio with second-order, many-body, perturbation theory and the 6-311++G** basis set. In all neutral complexes, water forms two hydrogen bonds with uracil. In each of the conventional anionic forms, a single, but stronger and shorter, hydrogen bond is found. All complexes are nonplanar, but ring-puckering is less pronounced in neutrals than in anions. Several isomers of the anionic uracil−water complex have positive adiabatic electron-detachment energies. The existence of multiple anionic isomers with vertical electron-detachment energies between 0.30 and 0.90 eV accounts for the broad photoelectron spectrum. The lowest unoccupied molecular orbital of the neutral complex at the geometry of the anionic complex provides a simple explanation for the structural and energetic consequences of electron attachment.
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History
- Published In Issue September 30, 1999
- Received June 14, 1999
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