Abstract
The formation of halogen bonded complexes between toluene-d8 and the perfluoroiodopropanes 1-C3F7I and 2-C3F7I has been investigated using 19F NMR spectroscopy. For both Lewis acids, evidence was found for the formation of a C–I⋯π halogen bonded complex. The complex formed is a 1:1 type. Using spectra recorded at different temperatures, the complexation enthalpies and entropies for the complexes were determined to be −2.9(1) kJ mol−1 and −19.1(2) J K−1 mol−1 for the 2-C3F7I⋅toluene-d8 complex and −2.7(1) kJ mol−1 and −16.0(4) K−1 mol−1 for the 1-C3F7I⋅toluene-d8 complex. The experimental results are supported by ab initio calculations at the B3LYP-PCM/6-311++G(d,p) + LanL2DZ∗ level.
| Originalsprog | Engelsk |
|---|---|
| Tidsskrift | Chemical Physics |
| Vol/bind | 381 |
| Udgave nummer | 1-3 |
| Sider (fra-til) | 5-10 |
| Antal sider | 6 |
| ISSN | 0301-0104 |
| DOI | |
| Status | Udgivet - 2011 |
Emneord
- 19F NMR
- halogen bonding
- thermodynamic data
- perfluoroiodopropanes
- complex
- toluene
Citer dette
Hauchecorne, D., vand er Veken, B. J., Herrebout, W. A., & Hansen, P. E. (2011). A 19F NMR study of C-I....pi- halogen bonding. Chemical Physics, 381(1-3), 5-10. https://doi.org/doi:10.1016/j.chemphys.2010.12.012