Charge distribution within hypercarbon-halogenated 1-Ph-2-X-1,2-dicarba-closo-dodecaboranes, (X = F, Cl, Br, I): A dipole moment and computational study

Abstract

Vector analyses of experimental dipole moments of a series of halogenated 1-Ph-2-X-1,2-dicarba-closo-dodecaboranes, (X = F, Cl, Br, I) combined with theoretical calculations show that there are intramolecular contacts between heavy halogens (Br and I) and the benzene ring, whereas this attraction is absent for F and Cl.

Keywords

• halogens
• carboranes
• dipole moments