Effect of confinement on ammonia inversion

The effect of confinement on ammonia inversion inside C50 (D5h) and C60 (Ih) fullerenes has been investigated. Calculations at the DFT(M06-2X)/6-311G** level of theory suggest that NH3 is stable inside both C50 and C60 by -8.6 and -23.8 kcal mol- 1, respectively. While the barrier for inversion of the free NH3 molecule is estimated to be 1896 cm- 1, it increases to 1972 cm- 1 and 2108 cm- 1, respectively, inside C50 and C60. The results also reveal that the magnitude of splitting of the bound states below the barrier in the symmetric double-well potential decreases inside both the C50 and C60 cages.

Automated summary

The effect of confinement on ammonia inversion inside C50 and C60 fullerenes differs, with changes observed in both the barrier energy and the splitting of bound states.