Binding Energy in and Equilibrium Constant of Formation for the Dodecahedrane Compounds He@C_920)H_(20) and Ne@C_(20)H_(20)

摘要

Using high-lovel ab initio methods,the binding energies were calculated for helium and neon inside the cage-like dodecahedrane molecule C_(20)H_(20).The binding energy of He@C_920)H_920) is 33.8 kcal/mol,including the change in zero-point energy.The corresponding energy for Ne@C_(20)H_(20) 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@C_(20)H_920) was calculated,and the pressure corresponding to the experimentally synthesized compound is 4X10~(26) atm.