Xavier Deraet

In February 2015, Xavier joined the General Chemistry research group during his Bachelor thesis in which he assessed the reaction mechanism of the aromatic sulfonation of benzene using ab initio molecular dynamics simulations. Subsequently, as a Master student he carried out a combined experimental-computational investigation on the stereoselectivity of hydride reductions of cycloalkanones, after which he was appointed as a SRP funded predoctoral fellow in October 2017.

His PhD, which he obtained in 2022, was centered on a periodic Density Functional Theory study of the single-atom catalysis concept. This ongoing project aims at elucidating the possible influence of oxide supports, number and type of metal atoms on the adsorption strength and reactivity of small catalytic clusters consisting of a single till 13 atoms on the basis of conceptual DFT reactivity indices. Besides, he is currently also focusing on unravelling the reaction mechanism for several electrophilic aromatic substitution reactions on substituted benzene molecules using ab initio molecular dynamics simulations and explaining the observed regioselectivity and reactivity within the framework of conceptual DFT.

Selected Publications

X. Deraet, J. Turek, M. Alonso, F. Tielens, S. Cottenier, P.W. Ayers, B.M. Weckhuysen, F. De Proft, Reactivity of single transition metal atoms on a hydroxylated amorphous silica surface: A periodic conceptual DFT investigation, Chem. Eur. J. 2021, 27, 6050–6063. doi:10.1002/chem.202004660

X. Deraet, L. Voets, R. Van Lommel, G. Verniest, F. De Proft, W. De Borggraeve, M. Alonso, Stereoselective reductions of 3-substituted cyclobutanones: A comparison between experiment and theory, J. Org. Chem. 2020, 85, 7803–7816. doi:10.1021/acs.joc.0c00464

J. Verhoeven, X. Deraet, V. Pande, W. Sun, M. Alonso, F. De Proft, L. Meerpoel, J.W. Thuring, G. Verniest, Synthesis and reactivity of spirocarbocycles as scaffolds for nucleoside analogues, J. Org. Chem. 2020, 85, 14989–15005. doi:10.1021/acs.joc.0c01825

X. Deraet, T. Woller, R. Van Lommel, F. De Proft, G. Verniest, M. Alonso, A benchmark of density functional approximations for thermochemistry and kinetics of hydride reductions of cyclohexanones, ChemistryOpen 2019, 8, 788–806. doi:10.1002/open.201900085

S.L.C. Moors, X. Deraet, G. Van Assche, P. Geerlings, F. De Proft, Aromatic sulfonation with sulfur trioxide: Mechanism and kinetic model, Chem. Sci. 2017, 8, 680–688. doi:10.1039/C6SC03500K