Tuning the P-C dative/covalent bond formation in R₃P-C₆₀ complexes by changing the R group

The P-C dative/covalent bonds formed in R₃P-C₆₀ complexes (R = OCH₃, N(CH₃)₂, NC₄H₈) have been affected by the nature of the R group. The highest stabilisation (18.7 kcal mol^-1) has been found in the last system. The contribution of dispersion energies in the stabilisation also varies depending on the R group. The nature of the P→C bond has been characterised using state-of-the-art quantum-chemical techniques including NBO, AIM and ELF. The P→C dative bond is significantly different from the prototype dative bonds appearing in H₃N→BH₃ as well as in the fullerene - secondary-amine complexes previously studied by us. The findings obtained through electron structure theory have been supported by 10 ps DFT-D MD simulations.