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

• 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

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 constants are computed by using partition functions based on the M06-2X/6-31G** and M06-2X/6-31++G** molecular data. Under high-temperature/high-pressure conditions, similar to that for the encapsulation of rare gases in fullerenes, the computed (H2O)(2)@C-84-to-H2O@C-84 ratio is close to 1:2.