Postscript on Viable Ground-States for Calculating Topological π-Electron Ring-Currents Using the Hückel–London–Pople–McWeeny Model
| Autor: | Roger B. Mallion, Timothy K. Dickens |
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| Rok vydání: | 2020 |
| Předmět: | |
| Zdroj: | Croatica Chemica Acta Volume 93 Issue 4 |
| ISSN: | 1334-417X 0011-1643 |
| DOI: | 10.5562/cca3786 |
| Popis: | Attention is drawn to the idea that, in the context of the Hückel–London–Pople–McWeeny (HLPM) approach to π-electron ring-currents, the basic Aufbau process can be mimicked by means of a graph-theoretical algorithm and that the outcome is determined solely by the order of the eigenvalues of the arbitrary molecular-graph representing an extant or hypothetical conjugated system. The Aufbau process usually results in a closed-shell ground-state, but sometimes a unique triplet ground-state arises, sometimes doublets, as well as unique ground-states of higher multiplicity, are encountered, and, on occasions, no uniquely defined π-electronic ground-state is established at all. Previously, the only examples of the latter (‘pathological’) case — which, as with triplet ground-states and other ground-states that are not singlets, precludes the possibility of any HLPM calculation — were graphs that are unlikely candidates for being extant or viable conjugated systems. In this note, however, an example is documented of what is, ostensibly, a plausible unsaturated structure — namely, (Coronene)6–. In the conclusion, attention is drawn to a procedure that averages electron occupation amongst the several orbitals of a degenerate shell. This work is licensed under a Creative Commons Attribution 4.0 International License. |
| Databáze: | OpenAIRE |
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