Symmetry of [N-X-N]+ halogen bonds in solution.
The first investigation of halogen bond symmetry is presented. In contrast to related hydrogen bonds, the iodous halogen bond is symmetric in solution and in the crystal. The bromous analogue is symmetric in solution, but shows asymmetry in the solid state. NMR results are in agreement with DFT predictions.
Department of Chemistry and the Swedish NMR Centre, University of Gothenburg, SE-412 96 Gothenburg, Sweden.
Anna-Carin C
AC
Carlsson
Jürgen
J
Gräfenstein
Jesse L
JL
Laurila
Jonas
J
Bergquist
Máté
M
Erdélyi