Towards molecular control of electrophilic aromatic substitution reactions in homogeneous and heterogeneous environments through a combined ab initio molecular dynamics and conceptual density functional theory approach.

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

Chemistry

Ghent University

4 Article

4 results

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, p. 1169-1184 16 p.
Research output: Contribution to journal › Article › peer-review

Open Access
File
4 Citations (Scopus)

8 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, p. 675-683 9 p.
Research output: Contribution to journal › Article › peer-review

Open Access
File
8 Citations (Scopus)

73 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 Sept 2023, In: Physical Chemistry Chemical Physics. 25, 42, p. 28581-28594 14 p.
Research output: Contribution to journal › Article › peer-review

Open Access
File
3 Citations (Scopus)

37 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, p. 9719-9730 12 p.
Research output: Contribution to journal › Article › peer-review

Open Access
File
70 Citations (Scopus)

309 Downloads (Pure)

Towards molecular control of electrophilic aromatic substitution reactions in homogeneous and heterogeneous environments through a combined ab initio molecular dynamics and conceptual density functional theory approach.

Research output

Search results

Extending the Scope of Conceptual Density Functional Theory with Second Order Analytical Methodologies

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

The electrophilic aromatic bromination of benzenes: mechanistic and regioselective insights from density functional theory

Electrophilic Aromatic Substitution Reactions: Mechanistic Landscape, Electrostatic and Electric-Field Control of Reaction Rates, and Mechanistic Crossovers

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