This manuscript describes a combination of DFT calculations and experiments to assess the reduction of borazines (B–N heterocycles) by h-coordination to Cr(CO)3 or [Mn(CO)3] + fragments. The energy requirements for borazine reduction are established as well as the extent to which coordination of borazine to a transition metal influences hydride affinity, basicity, and subsequent reduction steps...

This manuscript describes a combination of DFT calculations and experiments to assess the reduction of borazines (B–N heterocycles) by h-coordination to Cr(CO)3 or [Mn(CO)3] + fragments. The energy requirements for borazine reduction are established as well as the extent to which coordination of borazine to a transition metal influences hydride affinity, basicity, and subsequent reduction steps...

The spin blocker capacity of borazine is investigated. Specifically, meta-B-B, meta-N-N and para-B-N connected borazines are used as spin-blocker couplers comprised of a pair of radicals: two iminonitroxides (IN); IN and tetrathiafulvalene radical cations (TTF); or two TTFs. Density functional theory (DFT) is used to elucidate the spin blocker capacity of the linkage-specific (meta or para) bor...