Design, Synthesis, and Characterization of a Persistent Nonacene Derivative.
The article presents a substituent-effect study of pentacene derivative which shows that steric and electronic effects, and positional location of substituents are factors to determine photooxidative resistance and HOMO-LUMO gap. It explains that to determine the total spins and HOMO-LUMO gaps, nona...
| Publicado en: | Journal of the American Chemical Society Vol. 132; no. 4; pp. 1261 - 1264 |
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| Autores principales: | , , , , |
| Formato: | Artículo |
| Publicado: |
American Chemical Society
2/3/2010
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=48141277&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 48141277 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 2/3/2010 vid: 132 iid: 4 pid: 997 pub: American Chemical Society artinfo: ui: 48141277 10.1021/ja9095472 ppf: 1261 ppct: 3 formats: tig: atl: Design, Synthesis, and Characterization of a Persistent Nonacene Derivative. aug: au: Kaur, Irvinder Jazdzyk, Mikael Stein, Nathan N. Prusevich, Polina Miller, Glen P. affil: Department of Chemistry and Materials Science Program, University of New Hampshire, Durham, New Hampshire 03824-3598 su: Pentacene Substitution reactions Derivatization Density functionals Rotational motion Oxidation Steric hindrance sug: subj: Pentacene Substitution reactions Derivatization Density functionals Rotational motion Oxidation Steric hindrance ab: The article presents a substituent-effect study of pentacene derivative which shows that steric and electronic effects, and positional location of substituents are factors to determine photooxidative resistance and HOMO-LUMO gap. It explains that to determine the total spins and HOMO-LUMO gaps, nonacene derivatives were subjected to unrestricted density functional theory (DFT) calculations. Results reveal that total spin decreased when methyltio groups were placed on the terminal rings. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2010 holdings: @attributes: islocal: N |
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