DFT data, Effect of phenyl substituent of hydroquinone on proton-coupled electron transfer

Description

DFT data was calculated using the Becke three-parameter Lee–Yang–Parr (B3LYP), Minnesota 06 (M06-2X), and Tao–Perdew–Staroverov–Scuseria hybrid meta-GGA (TPSSh) 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 d,p and diffusion orbitals 6-311+G(d, p). The polarized continuum model (PCM) 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.

Institutions

• Gifu Yakka Daigaku

  Gifu

Categories

Funders

• Koshiyama Science and Technology Foundation
• Tatematsu Foundation

  Aichi, Japan
• Ogawa Science and Technology Foundation

  Gifu, Japan

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