Computed Relative Populations of D 2 (22)‐C 84 Endohedrals with Encapsulated Monomeric and Dimeric Water

Water monomer and dimer encapsulations into D 2 (22)‐C 84 fullerene are evaluated. The encapsulation energy is computed at the M06‐2X/6‐31++G** level, and it is found that the monomer and dimer storage in C 84 yields an energy gain of 10.7 and 17.4 kcal mol −1 , respectively. Encapsulation equilibrium constants are computed by using partition functions based on the M06‐2X/6‐31G** and M06‐2X/6‐31++G** molecular data. Under high‐temperature/high‐pressure conditions, similar to that for the encapsulation of rare gases in fullerenes, the computed (H 2 O) 2 @C 84 ‐to‐H 2 O@C 84 ratio is close to 1:2.