Computational Design of New N-Heterocyclic Silyl Pincer Fullerenes

A density functional theory study was performed to design new N-heterocyclic silyl pincer fullerenes based on the reactions of diaminofullerene with chlorosilanes SiHRCl2. Reaction energies formation fullerene ligands increased through substitution flanking arms CH3 and phenyl groups. However, substituting hydrogen SiH2 methyl slightly corresponding reaction energies; replacing group decreased considered fullerenes. While calculated electrophilicity values are larger than obtained for derivatives, atoms central PH2 did not has a noticeable impact The only exception SiHPh(NCH2PH2)2C60. Natural bonding orbital analysis showed that delocalization electrons from lone pairs phosphorous n* transition metal key factor stabilizing complexes. strongest interaction due in LP* metals, which followed by Si-H σ* orbitals metals.