| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394860 | Computational and Theoretical Chemistry | 2012 | 5 Pages |
Abstract
⺠Electrical conductivity of phosphole oligomers were studied using B3LYP/6-31G(d). ⺠The OCH3 and NHCH3 substituents were used for testing the electrical conductivity. ⺠A significant reduction of the HOMO-LUMO energy gap, ionization energy, and enhancing electron affinity has been obtained. ⺠An enhanced electron affinity was observed for the substituted phosphole oligomers. ⺠NHCH3 shows p-type conductivity regardless of the position of substitution.
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Authors
Ahmed M. El-Nahas, Ahmed H. Mangood, Tamer S. El-Shazly,