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Title: A theoretical study on the molecular and electronic structure of heteroaromatic bowl-shaped molecules
Authors: Delaere, David ×
Nguyen, Minh Tho
Vanquickenborne, Luc #
Issue Date: 2001
Publisher: ELSEVIER SCIENCE BV
Series Title: Chemical Physics Letters vol:333 issue:1-2 pages:103-112
Conference: date:Univ Louvain, Dept Chem, B-3001 Louvain, Belgium
Abstract: Geometries, inversion barriers, local aromaticities and vertical excitation energies of four heteroaromatic coronenes including (triphenylenotri)-pyrrole, (-)-furan, (-)-phosphole and (-)-thiophene were computed using MO and DET methods, and compared with those of coronene and corannulene. The barriers to bowl-to-bowl inversion amount to 297, 183 and 8 kJ/mol for O-, N- and S-forms, respectively, thus the recently synthetized thiophene derivative is a floppy bowl-shaped species. The P-derivative exhibits an almost planar form. NICS values point out that the bowl-shaped molecules have similar local aromaticity in the six-membered rings but differ in those of the five membered rings. The excitation energies were evaluated using the DFT-RPA method. (C) 2001 Elsevier Science B.V. All rights reserved.
ISSN: 0009-2614
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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