Estrada, E. (2008) Atom-bond connectivity and the energetic of branched alkanes. Chemical Physics Letters, 463 (4-6). pp. 422-425. ISSN 0009-2614
Full text not available in this repository. (Request a copy from the Strathclyde author)Official URL: http://dx.doi.org/10.1016/j.cplett.2008.08.074
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.
| Item type: | Article |
|---|---|
| ID code: | 14359 |
| Keywords: | atom–bond connectivity, branched alkanes, cycloalkanes, alkanes, mathematics, Mathematics |
| Subjects: | Science > Mathematics |
| Department: | Faculty of Science > Mathematics and Statistics |
| Related URLs: | |
| Depositing user: | Mrs Carolynne Westwood |
| Date Deposited: | 22 Jan 2010 10:20 |
| Last modified: | 12 Mar 2012 10:59 |
| URI: | http://strathprints.strath.ac.uk/id/eprint/14359 |
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