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- W2067156977 abstract "Geometries, relative stabilities, static, dynamic and vibrational polarizabilities of the six uracil tautomers were calculated by coupled cluster (CCSD, CCSD(T)) and DFT B97-1 and PBE1PBE functionals in vacuo and in solution. The dioxo structure is invariably the neutral ground state of uracil, with the lowest energy keto-enol form about 11 kcal/mol less stable. The polarizability behaviour of the uracil tautomers has been characterized by computing static and dynamic values, vibrational contributions and solvent effects. Our best static gas-phase electronic CCSD(T)/aug-cc-pVDZ dipole polarizability of uracil is reported to be 70.22 a.u. Dynamic (ω=0.10 a.u.) and vibrational contributions are significant, amounting to ca. 10% and 20%, respectively, of the static 〈αe〉 value. Solvent effects, investigated with the polarizable continuum model, show that both the static electronic and vibrational polarizabilities increase noticeably on passing from gas phase to solution, the αv/αe ratio being higher in solution than in vacuo. The throughout excellent agreement between CC and DFT results is worth noting." @default.
- W2067156977 created "2016-06-24" @default.
- W2067156977 creator A5011255486 @default.
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- W2067156977 date "2004-08-01" @default.
- W2067156977 modified "2023-09-25" @default.
- W2067156977 title "Tautomerism and polarizability in uracil: coupled cluster and density-functional theory study" @default.
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- W2067156977 doi "https://doi.org/10.1016/j.chemphys.2004.05.002" @default.
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