A graph theoretical approach to cis/trans isomerism
نویسندگان
چکیده
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 π-electron energy thus calculated is in excellent agreement with the enthalpies of the underlying isomers and conformers.
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تاریخ انتشار 2014