Atom–bond connectivity and the energetic of branched alkanes
نویسنده
چکیده
0009-2614/$ see front matter 2008 Elsevier B.V. A doi:10.1016/j.cplett.2008.08.074 * Fax: +44 01234 264722. E-mail address: [email protected] 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-, 1,3and 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. 2008 Elsevier B.V. All rights reserved.
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