This computational study explores endo substituent positioning in carboranes, suggesting they attach to boron atoms in this molecular structure.
The reported crystal structures for 8- endo -EMe 2 Cl-9-SMe 2 -7,8-C 2 B 9 H 10 (E = Si or Ge) contain the endo- substituent at the carbon atom of the open face. These geometries contrast with the universally accepted view that endo substituents are attached to boron atoms in carboranes. Here, hybrid DFT computations demonstrate that the two C atoms at 8 and 9 positions are the B atoms in the crystal structures. Endo -substituents are indeed attached to B not to C in carboranes containing the C 2 B 9 framework so far.
No takes yet. Share an insight, caveat, or question.
Mark A. Fox (2026) studied this question.
Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context: