Cyclic water-trimer encapsulation into D2(22)-C84 fullerene

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

doi:10.1016/j.cplett.2018.02.006

Cyclic water-trimer encapsulation into D₂(22)-C₈₄ fullerene

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

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

8 Scopus citations

Abstract

The cyclic water-trimer 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 trimer storage in C₈₄ yields the potential-energy gain of 10.4 kcal/mol. The encapsulated trimer can have two different forms, either the conformation known with the free gas-phase water trimer or the arrangement with the three non-hydrogen bonded H atoms on the same side of the O-O-O plane. The latter endohedral isomer is lower in the potential energy by 0.071 kcal/mol and forms about 57% of their equilibrium mixture at room temperature.

Original language	English (US)
Pages (from-to)	245-248
Number of pages	4
Journal	Chemical Physics Letters
Volume	695
DOIs	https://doi.org/10.1016/j.cplett.2018.02.006
State	Published - Mar 2018

Keywords

(HO)@D(22)-C
Computational evaluations
Non-metallic fullerene endohedrals
Water dimer and trimer

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2018.02.006

Cite this

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title = "Cyclic water-trimer encapsulation into D2(22)-C84 fullerene",

abstract = "The cyclic water-trimer 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 trimer storage in C84 yields the potential-energy gain of 10.4 kcal/mol. The encapsulated trimer can have two different forms, either the conformation known with the free gas-phase water trimer or the arrangement with the three non-hydrogen bonded H atoms on the same side of the O-O-O plane. The latter endohedral isomer is lower in the potential energy by 0.071 kcal/mol and forms about 57\% of their equilibrium mixture at room temperature.",

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

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AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Nagase, Shigeru

AU - Akasaka, Takeshi

AU - Lu, Xing

AU - Adamowicz, Ludwik

PY - 2018/3

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N2 - The cyclic water-trimer 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 trimer storage in C84 yields the potential-energy gain of 10.4 kcal/mol. The encapsulated trimer can have two different forms, either the conformation known with the free gas-phase water trimer or the arrangement with the three non-hydrogen bonded H atoms on the same side of the O-O-O plane. The latter endohedral isomer is lower in the potential energy by 0.071 kcal/mol and forms about 57% of their equilibrium mixture at room temperature.

AB - The cyclic water-trimer 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 trimer storage in C84 yields the potential-energy gain of 10.4 kcal/mol. The encapsulated trimer can have two different forms, either the conformation known with the free gas-phase water trimer or the arrangement with the three non-hydrogen bonded H atoms on the same side of the O-O-O plane. The latter endohedral isomer is lower in the potential energy by 0.071 kcal/mol and forms about 57% of their equilibrium mixture at room temperature.

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KW - Computational evaluations

KW - Non-metallic fullerene endohedrals

KW - Water dimer and trimer

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