Show simple item record

dc.contributor.authorSlanina, Zdeněk
dc.contributor.authorUhlík, Filip
dc.contributor.authorNagase, Shigeru
dc.contributor.authorLu, Xing
dc.contributor.authorAkasaka, Takeshi
dc.contributor.authorAdamowicz, Ludwik
dc.date.accessioned2016-12-07T02:19:23Z
dc.date.available2016-12-07T02:19:23Z
dc.date.issued2016-04-18
dc.identifier.citationComputed Relative Populations of D2(22)-C84 Endohedrals with Encapsulated Monomeric and Dimeric Water 2016, 17 (8):1109 ChemPhysChemen
dc.identifier.issn14394235
dc.identifier.doi10.1002/cphc.201600076
dc.identifier.urihttp://hdl.handle.net/10150/621527
dc.description.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.
dc.description.sponsorshipThe 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).en
dc.language.isoenen
dc.publisherWILEY-V C H VERLAG GMBHen
dc.relation.urlhttp://doi.wiley.com/10.1002/cphc.201600076en
dc.rights© 2016 Wiley-VCH Verlag GmbH &Co. KGaA, Weinheim.en
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/
dc.subjectcluster compoundsen
dc.subjectcomputational chemistryen
dc.subjecthydrogen bondsen
dc.subjectfullerenesen
dc.subjectwater chemistryen
dc.titleComputed Relative Populations of D2(22)-C84 Endohedrals with Encapsulated Monomeric and Dimeric Wateren
dc.typeArticleen
dc.contributor.departmentUniv Arizona, Dept Chem & Biochemen
dc.identifier.journalChemPhysChemen
dc.description.noteFirst published: 25 February 2016; 12 month embargo.en
dc.description.collectioninformationThis item from the UA Faculty Publications collection is made available by the University of Arizona with support from the University of Arizona Libraries. If you have questions, please contact us at repository@u.library.arizona.edu.en
dc.eprint.versionFinal accepted manuscripten
dc.contributor.institutionLife Science Center of Tsukuba Advanced Research Alliance; University of Tsukuba; Tsukuba 305-8577 Japan
dc.contributor.institutionDepartment of Physical and Macromolecular Chemistry; Charles University in Prague; Faculty of Science; Albertov 6 128 43 Praha 2 Czech Republic
dc.contributor.institutionFukui Institute for Fundamental Chemistry; Kyoto University; Kyoto 606-8103 Japan
dc.contributor.institutionState Key Laboratory of Materials Processing and Die & Mould Technology; School of Material Science and Engineering; Huazhong University of Science & Technology; Wuhan 430074 China
dc.contributor.institutionLife Science Center of Tsukuba Advanced Research Alliance; University of Tsukuba; Tsukuba 305-8577 Japan
dc.contributor.institutionDepartment of Chemistry and Biochemistry; University of Arizona; Tucson AZ 85721-0041 USA
dc.internal.reviewer-noteCheck with Dan - I don't think we are authorized to add a copy.en
refterms.dateFOA2017-02-25T00:00:00Z
html.description.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.


Files in this item

Thumbnail
Name:
C84dimR.pdf
Size:
173.4Kb
Format:
PDF
Description:
Final Accepted Manuscript

This item appears in the following Collection(s)

Show simple item record