A graph theoretical approach to cis/trans isomerism | Zendy

Boris Furtula | Zendy; Giorgi Lekishvili | Zendy; Iván Gutman | Zendy

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A graph theoretical approach to cis/trans isomerism

Author(s) -

Boris Furtula,

Giorgi Lekishvili,

Iván Gutman

Publication year - 2014

Publication title -

journal of the serbian chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.227

H-Index - 45

eISSN - 1820-7421

pISSN - 0352-5139

DOI - 10.2298/jsc140120010f

Subject(s) - adjacency matrix , conformational isomerism , polyene , graph energy , graph , molecular graph , adjacency list , computational chemistry , diagrammatic reasoning , graph theory , combinatorics , mathematics , chemistry , computer science , physics , voltage graph , quantum mechanics , molecule , line graph , organic chemistry , programming language

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

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