Abstract
Aromaticity and the important electronic configurations of uracil are studied by index of deviation from aromaticity (IDA) and CiLC (CI/LMO/CASSCF) analysis. The calculated IDA values of uracil are 5.256 and 4.998 in gas phase and in solvent model, respectively. These large IDA values indicate that uracil is almost completely non-aromatic even in solvent. The CiLC analysis has revealed that main ionic electronic configurations of uracil involve charge transfer from endocyclic neighboring carbon atom to exocyclic oxygen atom.
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