Computed Relative Populations of D2(22)‐C84 Endohedrals with Encapsulated Monomeric and Dimeric Water |
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| Authors: | Prof. Zdeněk Slanina Prof. Filip Uhlík Prof. Shigeru Nagase Prof. Xing Lu Prof. Takeshi Akasaka Prof. Ludwik Adamowicz |
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| Affiliation: | 1. Life Science Center of Tsukuba Advanced Research Alliance, University of Tsukuba, Tsukuba, Japan;2. Department of Physical and Macromolecular Chemistry, Charles University in Prague, Faculty of Science, Praha 2, Czech Republic;3. Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto, Japan;4. State Key Laboratory of Materials Processing and Die & Mould Technology, School of Material Science and Engineering, Huazhong University of Science & Technology, Wuhan, China;5. Department of Chemistry and Biochemistry, University of Arizona, Tucson, AZ, USA |
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| 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 (H2O)2@C84‐to‐H2O@C84 ratio is close to 1:2. |
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| Keywords: | cluster compounds computational chemistry hydrogen bonds fullerenes water chemistry |
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