Computed Relative Populations of D2(22)-C84 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 17.4kcalmol(-1), respectively. Encapsulation equilibrium...
| Main Authors: | , , , , , |
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| Other Authors: | |
| Language: | en |
| Published: |
WILEY-V C H VERLAG GMBH
2016
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| Subjects: | |
| Online Access: | http://hdl.handle.net/10150/621527 http://arizona.openrepository.com/arizona/handle/10150/621527 |