Article ID Journal Published Year Pages File Type
5418454 Journal of Molecular Structure: THEOCHEM 2006 8 Pages PDF
Abstract
Density functional calculations are performed to analyze the conduction process through various aromatic bridges in a donor-bridge-acceptor molecular wire through frontier molecular orbital analysis. The systematic study on the molecular orbital populations shows that when five-membered hetero-aromatic rings (electron-rich aromatic rings) are inserted in the conduction path between the donor-acceptor complex, a large decrease in the potential barrier (PB) is observed as compared to the six-membered hetero-aromatic ring (electron-deficient aromatic ring) inserted molecular systems. In addition, the systematic variation of the PB with various donor/acceptor substitution and increasing the number of intervening bridging aromatic rings in these molecular systems clearly points out to a structure-property correlation which will be further helpful in designing new polymeric/oligomeric molecular wires.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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