AM1 and DFT study of polarizability of nitrogen-containing octatetraene with donor substituents: Comparative investigation
Abstract We report density functional theory (DFT) studies of the dipole polarizabilities of nitrogen-containing octatetraene with a number of Π-electron donor substituent at the end parts. All geometries were optimized at the B3LYP/6-311++G(d,p) level of theory and polarizabilities were done at the...
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| Autori principali: | , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
Springer
2010-02-01
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| Serie: | Journal of Saudi Chemical Society |
| Soggetti: | |
| Accesso online: | https://doi.org/10.1016/j.jscs.2010.02.008 |
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