Computed Relative Populations of D2(22)-C84 Endohedrals with Encapsulated Monomeric and Dimeric Water

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...

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Bibliographic Details
Main Authors: Slanina, Zdeněk, Uhlík, Filip, Nagase, Shigeru, Lu, Xing, Akasaka, Takeshi, Adamowicz, Ludwik
Other Authors: Univ Arizona, Dept Chem & Biochem
Language:en
Published: WILEY-V C H VERLAG GMBH 2016
Subjects:
cluster compounds
computational chemistry
hydrogen bonds
fullerenes
water chemistry
Online Access:http://hdl.handle.net/10150/621527
http://arizona.openrepository.com/arizona/handle/10150/621527

Internet

http://hdl.handle.net/10150/621527
http://arizona.openrepository.com/arizona/handle/10150/621527

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