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