Estrada, E. (2008) Atom-bond connectivity and the energetic of branched alkanes. Chemical Physics Letters, 463 (4-6). pp. 422-425. ISSN 0009-2614Full text not available in this repository. (Request a copy from the Strathclyde author)
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.
|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:||17 Feb 2017 04:28|