Moleculaire controle over elektrofiele aromatische substitutiereacties in homogene en heterogene omgevingen door combinatie van een ab initio moleculaire dynamica en conceptuele dichtheidsfunctionaaltheorie aanpak.

De Proft, Frank (Administrative Promotor)
Van Speybroeck, Veronique (Co-Promoter)
De Wispelaere, Kristof (Co-Promoter)

Scheikunde

Ghent University

4 Article

4 resultaten

2024
Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies
Wang, B., Geerlings, P., Liu, S. & De Proft, F., 13 feb. 2024, In: Journal of Chemical Theory and Computation. 20, 3, blz. 1169-1184 16 blz.
Onderzoeksoutput: Article › peer review

Open Access
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4 Citaten (Scopus)

26 Downloads (Pure)
2023
Photoactivation of titanium-oxo cluster [Ti ₆O ₆(OR) ₆(O ₂C ^tBu) ₆]: mechanism, photoactivated structures, and onward reactivity with O ₂ to a peroxide complex
Brown, S. E., Mantaloufa, I., Andrews, R. T., Barnes, T. J., Lees, M. R., De Proft, F., Cunha, A. V. & Pike, S. D., 18 jan. 2023, In: Chemical Science. 14, 3, blz. 675-683 9 blz.
Onderzoeksoutput: Article › peer review

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9 Citaten (Scopus)

79 Downloads (Pure)
The electrophilic aromatic bromination of benzenes: mechanistic and regioselective insights from density functional theory
Deraet, X., Desmedt, E., Van Lommel, R. & De Proft, F., 1 sep. 2023, In: Physical Chemistry Chemical Physics. 25, 42, blz. 28581-28594 14 blz.
Onderzoeksoutput: Article › peer review

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3 Citaten (Scopus)

103 Downloads (Pure)
2019
Electrophilic Aromatic Substitution Reactions: Mechanistic Landscape, Electrostatic and Electric-Field Control of Reaction Rates, and Mechanistic Crossovers
Stuyver, T., Danovich, D., De Proft, F. & Shaik, S., 19 jun. 2019, In: Journal of the American Chemical Society. 141, 24, blz. 9719-9730 12 blz.
Onderzoeksoutput: Article › peer review

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71 Citaten (Scopus)

350 Downloads (Pure)