Title: Structure-property relationships in phosphole oligomers: a theoretical insight
Authors: Delaere, David ×
Nguyen, Minh Tho
Vanquickenborne, Luc #
Issue Date: 2002
Series Title: Journal of Organometallic Chemistry vol:643 issue:Sp. Iss. SI pages:194-201
Conference: date:Katholieke Univ Leuven, Dept Chem, B-3001 Louvain, Belgium
Abstract: The influence of cyclic pi-conjugation and interannular rotation on the vertical ionization energies and energy gaps of phosphole oligomers has theoretically been investigated which provided some useful structure-property relationships. While vertical ionization energies were obtained from negative HOMO-energies using the Hartree-Fock method, energy gaps were calculated using a DFT/hybrid method (B3LYP). Combination of geometric (JULG and d(Cx)) and magnetic (NICS) criteria gives a qualitative indication about the competition between the cyclic- and the carbon backbone pi-conjugation. Results of this preliminary theoretical study suggest that phosphole oligomers have interesting tunable electronic properties. (C) 2002 Elsevier Science B.V. All rights reserved.
ISSN: 0022-328X
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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