A graph theoretical approach to cis/trans isomerism
| Autor: | Furtula Boris, Lekishvili Giorgi, Gutman Ivan |
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| Jazyk: | angličtina |
| Rok vydání: | 2014 |
| Předmět: | |
| Zdroj: | Journal of the Serbian Chemical Society, Vol 79, Iss 7, Pp 805-813 (2014) |
| Druh dokumentu: | article |
| ISSN: | 0352-5139 1820-7421 |
| DOI: | 10.2298/JSC140120010F |
| Popis: | A simple graph-theory-based model is put forward, by means of which it is possible to express the energy difference between geometrically non-equivalent forms of a conjugated polyene. This is achieved by modifying the adjacency matrix of the molecular graph, and including into it information on cis/trans constellations. The total π-electron energy thus calculated is in excellent agreement with the enthalpies of the underlying isomers and conformers. [Projekat Ministarstva nauke Republike Srbije, br. 174033] |
| Databáze: | Directory of Open Access Journals |
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