Resumen
Using high-level ab initio methods, the binding energies were calculated for helium and neon inside the cage-like dodecahedrane molecule C20H20- The binding energy of He@C20H20 is 33.8 kcal/mol, including the change in zero-point energy. The corresponding energy for Ne@C20H20 is 98.3 kcal/mol. The 3He nuclear magnetic resonance chemical shift is 1.51 ppm, relative to 3He outside the molecule. The equilibrium constant for He@C20H20 was calculated, and the pressure corresponding to the experimentally synthesized compound is 4 × 1026 atm.
Idioma original | Inglés |
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Páginas (desde-hasta) | 1315-1319 |
Número de páginas | 5 |
Publicación | Journal of Physical Chemistry A |
Volumen | 105 |
N.º | 8 |
DOI | |
Estado | Publicada - 1 mar. 2001 |