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
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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.
Creators(s): |
Estrada, E. ![]() | Item type: | Article |
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ID code: | 14359 |
Keywords: | atom–bond connectivity, branched alkanes, cycloalkanes, alkanes, mathematics, Mathematics, Physics and Astronomy(all), Physical and Theoretical Chemistry |
Subjects: | Science > Mathematics |
Department: | Faculty of Science > Mathematics and Statistics |
Depositing user: | Mrs Carolynne Westwood |
Date deposited: | 22 Jan 2010 10:20 |
Last modified: | 15 Jan 2021 04:17 |
URI: | https://strathprints.strath.ac.uk/id/eprint/14359 |
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