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https://scidar.kg.ac.rs/handle/123456789/12354| Title: | A graph theoretical approach to cis/trans isomerism |
| Authors: | Furtula, Boris     Lekishvili G. Gutman I. |
| Issue Date: | 2014 |
| Abstract: | A simple graph-theory-based model is presented, 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 p-electron energy thus calculated is in excellent agreement with the enthalpies of the underlying isomers and conformers. © 2014 SCS. |
| URI: | https://scidar.kg.ac.rs/handle/123456789/12354 |
| Type: | article |
| DOI: | 10.2298/JSC140120010F |
| ISSN: | 0352-5139 |
| SCOPUS: | 2-s2.0-84938932001 |
| Appears in Collections: | Faculty of Science, Kragujevac |
 | Page views(s)476 | Downloads(s)9 |
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|---|---|---|---|---|
| PaperMissing.pdf Restricted Access | 29.86 kB | Adobe PDF |  View/Open |
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