Hückel theory and distinguishing between isospectral molecules: 1,4-divinylbenzene and 2-phenylbutadiene, and tetramethylenemethane and cyclobutadiene + carbon
| Autor: | Joshua A. M. Lucker, Joel F. Liebman |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
010405 organic chemistry
Perturbation (astronomy) Hückel method 010402 general chemistry Condensed Matter Physics Divinylbenzene 01 natural sciences 0104 chemical sciences Specific orbital energy chemistry.chemical_compound Isospectral chemistry Chemical physics Molecule Cyclobutadiene Physical and Theoretical Chemistry Eigenvalues and eigenvectors |
| Zdroj: | Structural Chemistry. 31:1119-1124 |
| ISSN: | 1572-9001 1040-0400 |
| DOI: | 10.1007/s11224-019-01461-3 |
| Popis: | Although Huckel molecular orbital theory (HMO) has been generally outdated as a computational method for the energetics of organic molecules, there is still much we can learn from it. This paper explores two compounds, 1,4-divinylbenzene and 2-phenylbutadiene, which, according to Huckel theory, are isospectral, i.e., they have the same eigenvalues and orbital energy levels. However, by using a small, well-defined perturbation, we show it is mathematically possible to distinguish between these two compounds. We suggest that this is a general procedure for distinguishing isospectral pairs of molecules as opposed to the two species being identical. |
| Databáze: | OpenAIRE |
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