TY - JOUR T1 - Icosahedral Carbaboranes with Peripheral Hydrogen– Chalcogenide Groups: Structures from Gas Electron Diffraction and Chemical Shielding in Solution JF - Chemistry A European Journal Y1 - 2019 A1 - Tomas Base A1 - Josef Holub A1 - Jindrich Fanfrlik A1 - Drahomir Hnyk A1 - Paul L Lane A1 - Derek A Wann A1 - Yury V Vishnevskiy A1 - Denis Tikhonov A1 - Christian G Reuter A1 - Norbert W Mitzel KW - carborane-diselenol KW - carborane-dithiol KW - gass phase electron diffraction KW - GPE KW - sturcture AB -

Hydrochalcogeno carbaboranes: Icosahedral carbaboranes with thiol and selenol groups were prepared and their structures determined by gas electron diffraction augmented by ab initio calculated data (see figure). A method for quantifying the experimental contribution to the structural parameters was developed and tested. Comparison of NMR chemical shifts in solution with quantum‐chemically calculated values allowed further structural information to be retrieved.

VL - 25 UR - https://onlinelibrary.wiley.com/doi/10.1002/chem.201805145 IS - 9 ER -