DFT data, Reactivity of 5-Fluorouracil toward Electrogenerated Superoxide in N,N-Dimethylformamide

Description

DFT data was calculated using the range-separated hybrid ωB97X-D incorporating long-range correction and empirical dispersion, the Becke three-parameter Lee–Yang–Parr (B3LYP), and the Minnesota M06-2X functionals, implemented in the Gaussian 16 Program package.

Steps to reproduce

In the calculations, we applied the standard split-valence triple ζ basis sets augmented by the polarization 3df,2p and diffusion orbitals 6-311+G(3df, 2p). The polarized continuum model (PCM) and the solvation model based on density (SMD) was employed for the solvent contribution to the standard Gibbs free energies under the default settings of Gaussian 16. The internal energies were converted to standard Gibbs energies at 298.15 K using the zero-point energies, thermal correction, and entropy. The electrons and spins were obtained using the natural bond orbital (NBO) technique in the population analysis.

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Funders

• Iwatani Naoji Foundation

  Tokyo, Tokyo
• Sumitomo Electric Industries (Japan)

  Osaka, Osaka

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