Computed Relative Populations of D2(22)-C84 Endohedrals with Encapsulated Monomeric and Dimeric Water
| dc.contributor.author | Slanina, Zdeněk | |
| dc.contributor.author | Uhlík, Filip | |
| dc.contributor.author | Nagase, Shigeru | |
| dc.contributor.author | Lu, Xing | |
| dc.contributor.author | Akasaka, Takeshi | |
| dc.contributor.author | Adamowicz, Ludwik | |
| dc.date.accessioned | 2016-12-07T02:19:23Z | |
| dc.date.available | 2016-12-07T02:19:23Z | |
| dc.date.issued | 2016-04-18 | |
| dc.identifier.citation | Computed Relative Populations of D2(22)-C84 Endohedrals with Encapsulated Monomeric and Dimeric Water 2016, 17 (8):1109 ChemPhysChem | en |
| dc.identifier.issn | 14394235 | |
| dc.identifier.doi | 10.1002/cphc.201600076 | |
| dc.identifier.uri | http://hdl.handle.net/10150/621527 | |
| dc.description.abstract | 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. | |
| dc.description.sponsorship | The 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.iso | en | en |
| dc.publisher | WILEY-V C H VERLAG GMBH | en |
| dc.relation.url | http://doi.wiley.com/10.1002/cphc.201600076 | en |
| dc.rights | © 2016 Wiley-VCH Verlag GmbH &Co. KGaA, Weinheim. | en |
| dc.rights.uri | http://rightsstatements.org/vocab/InC/1.0/ | |
| dc.subject | cluster compounds | en |
| dc.subject | computational chemistry | en |
| dc.subject | hydrogen bonds | en |
| dc.subject | fullerenes | en |
| dc.subject | water chemistry | en |
| dc.title | Computed Relative Populations of D2(22)-C84 Endohedrals with Encapsulated Monomeric and Dimeric Water | en |
| dc.type | Article | en |
| dc.contributor.department | Univ Arizona, Dept Chem & Biochem | en |
| dc.identifier.journal | ChemPhysChem | en |
| dc.description.note | First published: 25 February 2016; 12 month embargo. | en |
| dc.description.collectioninformation | This 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.version | Final accepted manuscript | en |
| dc.internal.reviewer-note | Check with Dan - I don't think we are authorized to add a copy. | en |
| refterms.dateFOA | 2017-02-25T00:00:00Z | |
| html.description.abstract | 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. |
