The carbon-carbon bond dissociation energy as a function of the chain length

Alkorta I; Elguero J

Chemical Physics Letters, Vol.425, No.4-6, 221-224, 2006

DOI10.1016/j.cplett.2006.05.050 Export Citation

The carbon-carbon bond dissociation energy as a function of the chain length

All the C-C fragmentations of the linear n-alkanes, CnH2n+2, for n = 2 to n = 10 and the final C-H bond breaking have been calculated with the composite methods G(2), G(2)MP(2), G(3), G(3)MP(2)B(3) and G(3)B(3). The results have been compared with the available experimental data. (c) 2006 Elsevier B.V. All rights reserved.