Publicaties
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Decagram synthesis of dimethyl 1,4-cubanedicarboxylate using continuous-flow photochemistry Universiteit Gent
The neutral photochemistry of nitriles, amines and imines in the atmosphere of Titan KU Leuven
The photochemistry of N2 and CH4 in the atmosphere of Titan leads to a very rich chemistry which is not well understood. The aim of our study is to improve our understanding of the production of nitrogen compounds and to predict the abundances of those with high molar mass with better accuracy. We have made a careful investigation of the neutral nitrogen photochemistry to improve current chemical schemes including the most abundant species and ...
Synthesis and photochemistry of novel 1,2,3-triazole di-heterostilbenes. An experimental and computational study KU Leuven
The synthesis, photoreactivity, and spectroscopic characterization of novel 1,2,3-triazole di-heterostilbenes bearing various aliphatic and aromatic substituents on the triazole rings were thoroughly explored. By introducing triazole rings into the o-divinylbenzene moiety, compared with the 2-furyl and 2-thienyl heteroanalogues, these compounds did not show any photochemical reactivity toward intramolecular cycloaddition reactions or ...
QM/MM methods for free energies and photochemistry KU Leuven
Hybrid computational methods describing a small region of a biomolecular system with quantum mechanics and the bulk with molecular mechanics, referred to as QM/MM methods, are now a central part of computational biochemistry. This review considers developments in the QM/MM approach that make it easier to calculate free energies using accurate QM-based potential energy expressions. We also describe techniques to treat electronic coupling between ...
Grid of pseudo-2D chemistry models for tidally locked exoplanets - II. The role of photochemistry KU Leuven
A holistic approach for anthracene photochemistry kinetics Universiteit Gent
The effect of coordination of alkanes, Xe and CO2 (η1-OCO) on changes in spin state and reactivity in organometallic chemistry: a combined experimental and theoretical study of the photochemistry of CpMn(CO)3 KU Leuven
A combined experimental and theoretical study is presented of several ligand addition reactions of the triplet fragment 3CpMn(CO)2 formed upon photolysis of CpMn(CO)3. Experimental data are provided for reactions in n-heptane and perfluoromethylcyclohexane (PFMCH), as well as in PFMCH doped with C2H6, Xe and CO2. In PFMCH we find that the conversion of 3CpMn(CO)2 to 1CpMn(CO)2(PFMCH) is much slower (τ = 18 (±3) ns) than the corresponding ...
Photochemistry of Artists' Dyes and Pigments Universiteit Antwerpen
The absorption of light gives a pigment its colour and its reason for being, but it also creates excited states, that is, new molecules with an energy excess that can be dissipated through degradation pathways. Photodegradation processes provoke long-term, cumulative and irreversible colour changes (fading, darkening, blanching) of which the prediction and prevention are challenging tasks. Of all the environmental risks that affect heritage ...
Photochemistry of forbidden oxygen lines in the inner coma of 67P/Churyumov-Gerasimenko KU Leuven
Observations of the green and red-doublet emission lines have previously been realized for several comets. We present here a chemistry-emission coupled model to study the production and loss mechanisms of the O(1S) and O(1D) states, which are responsible for the emission lines of interest for comet 67P/Churyumov-Gerasimenko. The recent discovery of O2 in significant abundance relative to water 3.80 ± 0.85% within the coma of 67P has been taken ...