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.
| Identifer | oai:union.ndltd.org:arizona.edu/oai:arizona.openrepository.com:10150/621527 |
| Date | 18 April 2016 |
| Creators | Slanina, Zdeněk, Uhlík, Filip, Nagase, Shigeru, Lu, Xing, Akasaka, Takeshi, Adamowicz, Ludwik |
| Contributors | Univ Arizona, Dept Chem & Biochem, Life Science Center of Tsukuba Advanced Research Alliance; University of Tsukuba; Tsukuba 305-8577 Japan, Department of Physical and Macromolecular Chemistry; Charles University in Prague; Faculty of Science; Albertov 6 128 43 Praha 2 Czech Republic, Fukui Institute for Fundamental Chemistry; Kyoto University; Kyoto 606-8103 Japan, State Key Laboratory of Materials Processing and Die & Mould Technology; School of Material Science and Engineering; Huazhong University of Science & Technology; Wuhan 430074 China, Life Science Center of Tsukuba Advanced Research Alliance; University of Tsukuba; Tsukuba 305-8577 Japan, Department of Chemistry and Biochemistry; University of Arizona; Tucson AZ 85721-0041 USA |
| Publisher | WILEY-V C H VERLAG GMBH |
| Source Sets | University of Arizona |
| Language | English |
| Detected Language | English |
| Type | Article |
| Rights | © 2016 Wiley-VCH Verlag GmbH &Co. KGaA, Weinheim |
| Relation | http://doi.wiley.com/10.1002/cphc.201600076 |
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