Jelle Vandenbussche

Publications (2)5.01 Total impact

• Article: Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds.

  Ferran Feixas, Jelle Vandenbussche, Patrick Bultinck, Eduard Matito, Miquel Solà
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  ABSTRACT: Aromaticity is a property usually linked to the ground state of stable molecules. Although it is well-known that certain excited states are unquestionably aromatic, the aromaticity of excited states remains rather unexplored. To move one step forward in the comprehension of aromaticity in excited states, in this work we analyze the electron delocalization and aromaticity of a series of low-lying excited states of cyclobutadiene, benzene, and cyclooctatetraene with different multiplicities at the CASSCF level by means of electron delocalization measures. While our results are in agreement with Baird's rule for the aromaticity of the lowest-lying triplet excited state in annulenes having 4nπ-electrons, they do not support Soncini and Fowler's generalization of Baird's rule pointing out that the lowest-lying quintet state of benzene and septet state of cyclooctatetraene are not aromatic.
  Physical Chemistry Chemical Physics 11/2011; 13(46):20690-703. · 3.57 Impact Factor
• Article: Quantum similarity of isosteres coordinate versus momentum space and influence of alignment

  Ricardo Vivas-Reyes, Andersson Arias, Jelle Vandenbussche, Christian Van Alsenoy, Patrick Bultinck
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  ABSTRACT: Molecular quantum similarity was studied for a set of peptide isosteres analyzed before by Boon et al. (Chem. Phys. Lett., 1998, 295 122). Overlap and Coulomb similarity measures in coordinate space were calculated using the TGSA (Topo-Geometrical Superposition Algorithm) algorithm for the alignment of molecules instead of the one used in the previous work, and a comparison between the superposition methods was made. Overlap and first order moment similarity indices in momentum space are computed for the same alignment. The results illustrate the importance of the alignment algorithm for the evaluation of molecular similarity in a given set of molecules and show that the degree of similarity depends dramatically on the similarity measure used and the space in which the similarity is computed. For a small set of propane derivatives where the similarity ranking is known from drug design, only momentum space similarity integrals give the expected similarity ordering.
  Journal of Molecular Structure THEOCHEM 943:183-188. · 1.44 Impact Factor