Atom-bond connectivity and the energetic of branched alkanes

Estrada, E. (2008) Atom-bond connectivity and the energetic of branched alkanes. Chemical Physics Letters, 463 (4-6). pp. 422-425. ISSN 0009-2614 (http://dx.doi.org/10.1016/j.cplett.2008.08.074)

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Abstract

Here we introduce a new topological approach which provides a good model for the stability of linear and branched alkanes as well as the strain energy of cycloalkanes. We find that the ratio of 1,3-interactions with respect to the total number of 1,2-, 1,3- and 1,4-interactions plays a fundamental stabilizing role in the energetic of alkanes. These stabilizing effects are larger in branched than in linear alkanes. The heat of formation of alkanes can be obtained as a combination of stabilizing effects coming from atoms, bonds and protobranches.

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