C-H bond dissociation enthalpies in norbornane. An experimental and computational study.

@article{Nunes2008CHBD,
  title={C-H bond dissociation enthalpies in norbornane. An experimental and computational study.},
  author={Paulo Maç{\~a}s Nunes and S{\'i}lvia G. Est{\'a}cio and Gustavo T Lopes and Benedito J Costa Cabral and Rui M Borges dos Santos and Jos{\'e} A Martinho Sim{\~o}es},
  journal={Organic letters},
  year={2008},
  volume={10 8},
  pages={1613-6}
}
Gas-phase C-H bond dissociation enthalpies (BDEs) in norbornane were determined by quantum chemistry calculations and the C2-H BDE was experimentally obtained for the first time by time-resolved photoacoustic calorimetry. CBS-Q and CBS-QB3 methods were used to derive the values DH degrees (C1-H) = 449 kJ mol-1, DH degrees (C7-H) = 439 kJ mol-1, and DH degrees (C2-H) = 413 kJ mol-1. The experimental result DH degrees (C2-H) = 414.6 +/- 5.4 kJ mol-1 is in excellent agreement with the theoretical… CONTINUE READING