Controlled masking and targeted release of redox-cycling ortho-quinones via a C–C bond-cleaving 1,6-elimination

Controlled masking and targeted release of redox-cycling ortho-quinones via a C–C bond-cleaving 1,6-elimination

Electronic energies, entropies, enthalpies, Gibbs free energies, and lowest frequencies of the calculated structures (Energies.xlsx). Fitting of kinetic data (Figure_5ci.opju). Gaussian 16 output files for all calculated structures (Gaussian_output_files.zip).

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Bibliographische Detailangaben
Hauptverfasser: Dunsmore, Lavinia, Navo, Claudio D., Becher, Julie, De Montes, Enrique Gil, Guerreiro, Ana, Hoyt, Emily, Brown, Libby, Zelenay, Viviane, Mikutis, Sigitas, Cooper, Jonathan, Barbieri, Isaia, Lawrinowitz, Stefanie, Siouve, Elise, Martin, Esther, Ruivo, Pedro R., Rodrigues, Tiago, Da Cruz, Filipa P., Werz, Oliver, Vassiliou, George, Ravn, Peter, Jiménez-Osés, Gonzalo, Bernardes, Gonçalo J. L.
Format: Dataset
Sprache:eng
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Beschreibung
Zusammenfassung:Electronic energies, entropies, enthalpies, Gibbs free energies, and lowest frequencies of the calculated structures (Energies.xlsx). Fitting of kinetic data (Figure_5ci.opju). Gaussian 16 output files for all calculated structures (Gaussian_output_files.zip).
DOI:10.5281/zenodo.6325897