Aromaticity in Polyacene Analogues of Inorganic Ring Compounds
The aromaticity in the polyacene analogues of several inorganic ring compounds (BN-acenes, CN-acenes, AlN-acenes, BO-acenes, BS-acenes, and Na6-acenes) is reported here for the first time. Conceptual density functional theory-based reactivity descriptors and the nucleus-independent chemical shift (N...
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| Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2007-05, Vol.111 (21), p.4684-4696 |
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| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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| Zusammenfassung: | The aromaticity in the polyacene analogues of several inorganic ring compounds (BN-acenes, CN-acenes, AlN-acenes, BO-acenes, BS-acenes, and Na6-acenes) is reported here for the first time. Conceptual density functional theory-based reactivity descriptors and the nucleus-independent chemical shift (NICS) values are used in this analysis. The nature of the site selectivity is understood through the charges and the philicities. |
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| ISSN: | 1089-5639 1520-5215 |
| DOI: | 10.1021/jp071030s |