Strain‐Release‐Driven Formation of the Dative Bonds Between Fullerenes and NH 3 /BH 3

Abstract Dative bond is an important term in chemistry. Research on the formation of dative bonds in fullerene molecules can further expand the applications of these important molecules. In this study, we found that the strain release of fullerene molecules can drive the formation of dative bonds. The greater the strain release of the fullerene molecule, the more stable the resulting dative bonds. The strain‐release processes of fullerenes, on the one hand, allow fullerenes to act as electron acceptors to form the N→C dative bonds with NH 3 , and on the other hand, enable fullerenes to act as electron donors to form the C→B dative bonds with BH 3 . Further studies have found that the N→C dative bonds are of covalent bonds, while the C→B dative bonds are of charge‐shift bonds. The conclusions of this study can also be extended to other molecules with strain that form dative bonds.