title: Computed Relative Populations of D2 (22)-C84 Endohedrals with Encapsulated Monomeric and Dimeric Water.
abstract: Water monomer and dimer encapsulations into D2 (22)-C84 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 C84 yields an energy gain of 10.7 and 17.4 kcal mol(-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 (H2 O)2 @C84 -to-H2 O@C84 ratio is close to 1:2.
authors.affiliation: Life Science Center of Tsukuba Advanced Research Alliance, University of Tsukuba, Tsukuba, 305-8577, Japan. zdeneks@email.arizona.edu.
authors.forename: Zdeněk
authors.identifier: http://orcid.org/0000-0003-0292-9350
authors.initials: Z
authors.lastname: Slanina
authors.affiliation: Department of Physical and Macromolecular Chemistry, Charles University in Prague, Faculty of Science, Albertov 6, 128 43, Praha 2, Czech Republic.
authors.forename: Filip
authors.initials: F
authors.lastname: Uhlík
authors.affiliation: Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto, 606-8103, Japan.
authors.forename: Shigeru
authors.initials: S
authors.lastname: Nagase
authors.affiliation: State Key Laboratory of Materials Processing and Die & Mould Technology, School of Material Science and Engineering, Huazhong University of Science & Technology, Wuhan, 430074, China.
authors.forename: Xing
authors.initials: X
authors.lastname: Lu
authors.affiliation: Life Science Center of Tsukuba Advanced Research Alliance, University of Tsukuba, Tsukuba, 305-8577, Japan.
authors.forename: Takeshi
authors.initials: T
authors.lastname: Akasaka
authors.affiliation: Department of Chemistry and Biochemistry, University of Arizona, Tucson, AZ, 85721-0041, USA.
authors.forename: Ludwik
authors.initials: L
authors.lastname: Adamowicz
keywords: cluster compounds; computational chemistry; fullerenes; hydrogen bonds; water chemistry