화학공학소재연구정보센터
Chemical Physics Letters, Vol.637, 115-119, 2015
Theoretical analysis on the aromaticity of uracil: Important electronic configurations and solvent effect on the aromaticity
Aromaticity and the important electronic configurations of uracil are studied by index of deviation from aromaticity (IDA) and CiLC (Cl/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. (C) 2015 Elsevier B.V. All rights reserved.