Computed Relative Populations of D2(22)-C84 Endohedrals with Encapsulated Monomeric and Dimeric Water

Zdeněk Slanina; Filip Uhlík; Shigeru Nagase; Xing Lu; Takeshi Akasaka; Ludwik Adamowicz

doi:10.1002/cphc.201600076

Computed Relative Populations of D₂(22)-C₈₄ Endohedrals with Encapsulated Monomeric and Dimeric Water

Zdeněk Slanina, Filip Uhlík, Shigeru Nagase, Xing Lu, Takeshi Akasaka, Ludwik Adamowicz

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

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.

Original language	English (US)
Pages (from-to)	1109-1111
Number of pages	3
Journal	ChemPhysChem
Volume	17
Issue number	8
DOIs	https://doi.org/10.1002/cphc.201600076
State	Published - Apr 18 2016

Keywords

cluster compounds
computational chemistry
fullerenes
hydrogen bonds
water chemistry

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Physical and Theoretical Chemistry

Access to Document

10.1002/cphc.201600076

Cite this

@article{6cf786e20b8e4c8691dc6942601283ce,

title = "Computed Relative Populations of D2(22)-C84 Endohedrals with Encapsulated Monomeric and Dimeric Water",

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.",

keywords = "cluster compounds, computational chemistry, fullerenes, hydrogen bonds, water chemistry",

author = "Zden{\v e}k Slanina and Filip Uhl{\'i}k and Shigeru Nagase and Xing Lu and Takeshi Akasaka and Ludwik Adamowicz",

note = "Funding Information: The reported research has been supported by a Grant-in-aid for Scientific Research on Innovative Areas (No. 20108001, p-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). Publisher Copyright: {\textcopyright} 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.",

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T1 - Computed Relative Populations of D2(22)-C84 Endohedrals with Encapsulated Monomeric and Dimeric Water

AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Nagase, Shigeru

AU - Lu, Xing

AU - Akasaka, Takeshi

AU - Adamowicz, Ludwik

N1 - Funding Information: The reported research has been supported by a Grant-in-aid for Scientific Research on Innovative Areas (No. 20108001, p-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). Publisher Copyright: © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

PY - 2016/4/18

Y1 - 2016/4/18

N2 - 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.

AB - 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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