Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9575233 | Chemical Physics | 2005 | 12 Pages |
Abstract
Total electron-phonon coupling constants for the monocations (lHOMO) of B,N-substituted acene-series such as B3N3H6, B5N5H8, and B7N7H10 are estimated. The estimated lHOMO values of 0.357, 0.209, and 0.182Â eV for B3N3H6, B5N5H8, and B7N7H10, respectively, are larger than those of 0.244, 0.173, and 0.130Â eV for benzene, naphthalene, and anthracene, respectively. Furthermore, the lHOMO value for B,N-substituted polyacene (0.096Â eV) is estimated to be larger than that for polyacene (0.036Â eV). Stronger orbital interactions between B and N atoms in the highest occupied molecular orbitals (HOMO) in B,N-substituted acene-series than those between two neighboring carbon atoms in the HOMO in acene-series as a consequence of electronegativity perturbation on acene-series, are the main reason why the lHOMO values for B,N-substituted acene-series are larger than those for acene-series.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Takashi Kato, Tokio Yamabe,