Minimally Kekulenoid π-Networks and Reactivity for Acyclics
| العنوان: | Minimally Kekulenoid π-Networks and Reactivity for Acyclics |
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| المؤلفون: | Douglas J. Klein, Anirban Misra |
| المصدر: | Croatica Chemica Acta Volume 77 Issue 1-2 |
| بيانات النشر: | Croatian Chemical Society, 2004. |
| سنة النشر: | 2004 |
| مصطلحات موضوعية: | acyclic conjugated networks, conjugated paths, multiplicative eigenvalue pairing, cross conjugation, Kekule structure, Kekulenoid transform, matrix inversion, graph invariants |
| الوصف: | Graphs which admit exactly one Kekule structure are here termed »minimally Kekulenoid« and are suggested to be an interesting class of conjugated π-network structures, which then are investigated, especially for the alternant case. The inverses of the adjacency matrices of such molecular graphs are constructed, and found to represent a (generally edge-weighted) adjacency matrix of a »Kekulenoid transform« graph. These transforms are also studied, and a »multiplicative « pairing result is established for suitable circumstances. It is noted that tree graphs are either non-Kekulenoid or minimally Kekulenoid, and for the minimally Kekulenoid case the »Kekulenoid transform« are shown to be especially simple. Finally bounds for the HOMO-LUMO gap of tree graphs (representing acyclic conjugated polyenes) are obtained in terms of chemically appealing »conjugated-path« invariants. Some examples are presented, and some general chemical consequences relating to »cross conjugation« are identified. |
| وصف الملف: | application/pdf |
| اللغة: | English |
| تدمد: | 1334-417X 0011-1643 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=od_______951::27164ab30aee86056655bf5d128134e1 https://hrcak.srce.hr/file/151145 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.od.......951..27164ab30aee86056655bf5d128134e1 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 1334417X 00111643 |
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