a graph theoretical approach to cis/trans isomerism

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ID: 191361
2014
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Abstract
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]
Reference Key
boris2014journala Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors ;Furtula Boris;Lekishvili Giorgi;Gutman Ivan
Journal meditsinskaia radiologiia
Year 2014
DOI
10.2298/JSC140120010F
URL
http://www.doiserbia.nb.rs/img/doi/0352-5139/2014/0352-51391400010F.pdf
Keywords
graph theory

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