Abstract
The water dimer encapsulations into D-2(22)-C-84 and D-2d (23)-C-84 fullerenes are evaluated. The encapsulation energy is computed at the M06-2X/6-31++G** level and it is found that the energy gain upon encapsulation into the D-2(22)-C-84 and D-2d (23)-C-84 cages is -17.37 and -15.48 kcal/mol, respectively.
Encapsulation equilibrium constants are computed using partitions functions based on the M06-2X/6-31++G** molecular data. The yield for (H2O)(2)@D-2(22)-C-84 is higher than for (H2(O))(2)@D-2d (23)-C-84, however, the yield ratio decreases with increasing temperature and for high temperatures is close to 2:1.
The M06-2X/6-31++G** computed rotational constants are presented for a possible use in detection of the water-dimer endohedrals by rotational spectroscopy in laboratory or interstellar space.