A graph theoretical approach to cis/trans isomerism

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Назив:	A graph theoretical approach to cis/trans isomerism
Аутори:	Furtula, Boris Lekishvili G. Gutman I.
Датум издавања:	2014
Сажетак:	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
Тип:	article
DOI:	10.2298/JSC140120010F
ISSN:	0352-5139
SCOPUS:	2-s2.0-84938932001
Налази се у колекцијама:	Faculty of Science, Kragujevac