A computational characterization of H2O2@C60

Zdeněk Slanina; Filip Uhlík; Ludwik Adamowicz; Changwang Pan; Xing Lu

doi:10.1080/1536383X.2021.1929192

A computational characterization of H₂O₂@C₆₀

Zdeněk Slanina, Filip Uhlík, Ludwik Adamowicz, Changwang Pan, Xing Lu

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

2 Scopus citations

Abstract

The hydrogen-peroxide encapsulation into C₆₀ is evaluated using the DFT (M06-2X) and B2PLYPD as well MP2 calculations in the standard 6-31++G** and 6-311++G** basis sets. The H₂O₂ encapsulation is attractive, yielding an energy gain of about 12 kcal/mol. Such substantial encapsulation energy could allow for the high-temperature and high pressure synthesis (originally used for encapsulation of rare gases in fullerenes) of H₂O₂@C₆₀ which has otherwise been observed only in a form of encapsulation into an open-cage C₆₀ derivative. The calculated structural characteristics and IR vibrational spectrum are presented, too.

Original language	English (US)
Pages (from-to)	258-262
Number of pages	5
Journal	Fullerenes Nanotubes and Carbon Nanostructures
Volume	30
Issue number	2
DOIs	https://doi.org/10.1080/1536383X.2021.1929192
State	Published - 2022
Externally published	Yes

Keywords

HO@C60
Nonmetallic fullerene endohedrals
encapsulation energetics
open-cage fullerene derivatives
quantum-chemical evaluations

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
General Materials Science
Physical and Theoretical Chemistry
Organic Chemistry

Access to Document

10.1080/1536383X.2021.1929192

Cite this

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title = "A computational characterization of H2O2@C60",

abstract = "The hydrogen-peroxide encapsulation into C60 is evaluated using the DFT (M06-2X) and B2PLYPD as well MP2 calculations in the standard 6-31++G** and 6-311++G** basis sets. The H2O2 encapsulation is attractive, yielding an energy gain of about 12 kcal/mol. Such substantial encapsulation energy could allow for the high-temperature and high pressure synthesis (originally used for encapsulation of rare gases in fullerenes) of H2O2@C60 which has otherwise been observed only in a form of encapsulation into an open-cage C60 derivative. The calculated structural characteristics and IR vibrational spectrum are presented, too.",

keywords = "HO@C60, Nonmetallic fullerene endohedrals, encapsulation energetics, open-cage fullerene derivatives, quantum-chemical evaluations",

author = "Zden{\v e}k Slanina and Filip Uhl{\'i}k and Ludwik Adamowicz and Changwang Pan and Xing Lu",

note = "Funding Information: The reported research has been supported by the Charles University Centre of Advanced Materials/CUCAM (CZ.02.1.01/0.0/0.0/15_003/0000417), and by the MetaCentrum (LM2010005) and CERIT-SC (CZ.1.05/3.2.00/08.0144) computing facilities. A very initial phase of the research line was supported by the Alexander von Humboldt-Stiftung and the Max-Planck-Institut f{\"u}r Chemie (Otto-Hahn-Institut), too. Funding Information: A very initial phase of the research line was supported by the Alexander von Humboldt-Stiftung and the Max-Planck-Institut f{\"u}r Chemie (Otto-Hahn-Institut), too. Publisher Copyright: {\textcopyright} 2021 Taylor & Francis Group, LLC.",

year = "2022",

doi = "10.1080/1536383X.2021.1929192",

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pages = "258--262",

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T1 - A computational characterization of H2O2@C60

AU - Slanina, Zdeněk

AU - Uhlík, Filip

AU - Adamowicz, Ludwik

AU - Pan, Changwang

AU - Lu, Xing

N1 - Funding Information: The reported research has been supported by the Charles University Centre of Advanced Materials/CUCAM (CZ.02.1.01/0.0/0.0/15_003/0000417), and by the MetaCentrum (LM2010005) and CERIT-SC (CZ.1.05/3.2.00/08.0144) computing facilities. A very initial phase of the research line was supported by the Alexander von Humboldt-Stiftung and the Max-Planck-Institut für Chemie (Otto-Hahn-Institut), too. Funding Information: A very initial phase of the research line was supported by the Alexander von Humboldt-Stiftung and the Max-Planck-Institut für Chemie (Otto-Hahn-Institut), too. Publisher Copyright: © 2021 Taylor & Francis Group, LLC.

PY - 2022

Y1 - 2022

N2 - The hydrogen-peroxide encapsulation into C60 is evaluated using the DFT (M06-2X) and B2PLYPD as well MP2 calculations in the standard 6-31++G** and 6-311++G** basis sets. The H2O2 encapsulation is attractive, yielding an energy gain of about 12 kcal/mol. Such substantial encapsulation energy could allow for the high-temperature and high pressure synthesis (originally used for encapsulation of rare gases in fullerenes) of H2O2@C60 which has otherwise been observed only in a form of encapsulation into an open-cage C60 derivative. The calculated structural characteristics and IR vibrational spectrum are presented, too.

AB - The hydrogen-peroxide encapsulation into C60 is evaluated using the DFT (M06-2X) and B2PLYPD as well MP2 calculations in the standard 6-31++G** and 6-311++G** basis sets. The H2O2 encapsulation is attractive, yielding an energy gain of about 12 kcal/mol. Such substantial encapsulation energy could allow for the high-temperature and high pressure synthesis (originally used for encapsulation of rare gases in fullerenes) of H2O2@C60 which has otherwise been observed only in a form of encapsulation into an open-cage C60 derivative. The calculated structural characteristics and IR vibrational spectrum are presented, too.

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KW - open-cage fullerene derivatives

KW - quantum-chemical evaluations

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