Electronic and structural properties of biazulene,terazulene, and polyazulene isomers |
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| Authors: | Jerry Ray Dias |
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| Affiliation: | Department of Chemistry, University of Missouri, Kansas City, MO 64110‐2499, USADepartment of Chemistry, University of Missouri, Kansas City, MO 64110‐2499, USA.=== |
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| Abstract: | ![]()
Facile graph theoretical MO solutions are demonstrated. The dihedral angles between the azulene units at the bridging bond in biazulenes were determined by MM2 calculations. Polyazulenes are predicted to be conductive only via the polaron mechanism. Polaron conduction in 1,3‐ and 2,6‐polyazulene is qualitatively predicted to be more facile than in 4,8‐ and 5,7‐polyazulene. Copyright © 2007 John Wiley & Sons, Ltd. |
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| Keywords: | biazulene polaron conduction molecular orbital calculations |
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