Computed Relative Populations of D2(22)-C84 Endohedrals with Encapsulated Monomeric and Dimeric Water
AffiliationUniv Arizona, Dept Chem & Biochem
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PublisherWILEY-V C H VERLAG GMBH
CitationComputed Relative Populations of D2(22)-C84 Endohedrals with Encapsulated Monomeric and Dimeric Water 2016, 17 (8):1109 ChemPhysChem
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AbstractWater 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.
NoteFirst published: 25 February 2016; 12 month embargo.
VersionFinal accepted manuscript
SponsorsThe reported research has been supported by a Grant-in-aid for Scientific Research on Innovative Areas (No. 20108001, "pi-Space") from the Ministry of Education, Culture, Sports, Science, and Technology of Japan; by the Czech Science Foundation/GACR (P208/10/1724); and by the Czech-Norwegian Research Programme (7F14392). An early phase of the research line was supported by the Alexander von Humboldt-Stiftung and the Max-Planck-Institut fur Chemie (Otto-Hahn-Institut).