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Title: Influence of building block aromaticity in the determination of electronic properties of five-membered heterocyclic oligomers
Authors: Delaere, David ×
Nguyen, Minh Tho
Vanquickenborne, Luc #
Issue Date: 2002
Publisher: ROYAL SOC CHEMISTRY
Series Title: Physical Chemistry Chemical Physics vol:4 issue:9 pages:1522-1530
Conference: date:Univ Louvain, Dept Chem, B-3001 Louvain, Belgium
Abstract: This theoretical study investigates the influence of the building block aromaticity in the determination of electronic properties of five-membered heterocyclic oligomers. More specifically, we considered some fundamental energetic and electronic properties such as energy gaps, vertical ionization energies and static polarizability tensors of oligomers (up to octamers) built from five-membered heterocycles such as cyclopentadiene, pyrrole, furan, silole, (planar) phosphole and thiophene. Our computations are based on ab initio quantum mechanical methods including (time-dependent) density functional theory. We have chosen NICS as a quantitative criterion for measuring aromaticity and making a distinction between aromatic and non-aromatic building blocks.
ISSN: 1463-9076
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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