Buckyball Difluoride F-2(-)@C-60(+)-A Single-Molecule Crystal

J 2018

Buckyball Difluoride F-2(-)@C-60(+)-A Single-Molecule Crystal

FOROUTANNEJAD, Cina, M. STRAKA, Fernandez ISRAEL and Gernot FRENKING

Basic information

Original name

Buckyball Difluoride F-2(-)@C-60(+)-A Single-Molecule Crystal

Authors

FOROUTANNEJAD, Cina (364 Islamic Republic of Iran, guarantor, belonging to the institution), M. STRAKA (203 Czech Republic), Fernandez ISRAEL (724 Spain) and Gernot FRENKING (276 Germany)

Edition

Angewandte Chemie International Edition, Verlag Chemie, 2018, 1433-7851

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10403 Physical chemistry

Country of publisher

Germany

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL URL

Impact factor

Impact factor: 12.257

RIV identification code

RIV/00216224:14310/18:00104269

Organization unit

Faculty of Science

DOI

http://dx.doi.org/10.1002/anie.201809699

UT WoS

000446826200039

Keywords in English

Bonding Analysis;DFT calculations;endohedral fullerenes;fluorine;molecular crystal

Abstract

V originále

We report the F2@C60 system as the first example of an endohedral fullerene in which C60 acts as a cation C60+ interacting with endohedral anion, F2-. Our state-of-the-art computations reveal that in F2@C60, despite of the known high electron affinity of C60, an electron is transferred from C60 to F2 resulting in the F2-@C60+ system. The F-F bond length in F2@C60 is substantially longer than in free F2, which is the result of electron-transfer to the antibonding (sigma)u molecular orbital of F2. Interestingly, although there is a full charge-transfer of one electron between C60 and F2, only negligible delocalized covalent interactions are found between F2- and C60+ which is a reminiscent of ionic crystals. Therefore, F2-@C60+ can be considered as a single-molecule crystal. The other encapsulated halogens in C60 do not show such behavior.

Links

GA17-07091S, research and development project

Name: Molekulární přepínače na bázi endohedrálních fullerenů

Investor: Czech Science Foundation

LM2015085, research and development project

Name: CERIT Scientific Cloud (Acronym: CERIT-SC)

Investor: Ministry of Education, Youth and Sports of the CR, CERIT Scientific Cloud

MUNI/E/0836/2018, interní kód MU

Name: Endohedral Fullerenes with Inverted Charge-Transfer: A Route Towards Novel Monomolcular Electronics (Acronym: ICT-EF)

Investor: Masaryk University, Promoting quality excellence

Citovat

FOROUTANNEJAD, Cina, M. STRAKA, Fernandez ISRAEL and Gernot FRENKING. Buckyball Difluoride F-2(-)@C-60(+)-A Single-Molecule Crystal. Angewandte Chemie International Edition. Verlag Chemie, 2018, vol. 57, No 42, p. 13931-13934. ISSN 1433-7851. Available from: https://dx.doi.org/10.1002/anie.201809699.

@article{1458316,
   author = {Foroutannejad, Cina and Straka, M. and Israel, Fernandez and Frenking, Gernot},
   article_number = {42},
   doi = {http://dx.doi.org/10.1002/anie.201809699},
   keywords = {Bonding Analysis;DFT calculations;endohedral fullerenes;fluorine;molecular crystal},
   language = {eng},
   issn = {1433-7851},
   journal = {Angewandte Chemie International Edition},
   title = {Buckyball Difluoride F-2(-)@C-60(+)-A Single-Molecule Crystal},
   url = {https://onlinelibrary.wiley.com/doi/full/10.1002/anie.201809699},
   volume = {57},
   year = {2018}
}

TY  - JOUR
ID  - 1458316
AU  - Foroutannejad, Cina - Straka, M. - Israel, Fernandez - Frenking, Gernot
PY  - 2018
TI  - Buckyball Difluoride F-2(-)@C-60(+)-A Single-Molecule Crystal
JF  - Angewandte Chemie International Edition
VL  - 57
IS  - 42
SP  - 13931-13934
EP  - 13931-13934
PB  - Verlag Chemie
SN  - 14337851
KW  - Bonding Analysis;DFT calculations;endohedral fullerenes;fluorine;molecular crystal
UR  - https://onlinelibrary.wiley.com/doi/full/10.1002/anie.201809699
L2  - https://onlinelibrary.wiley.com/doi/full/10.1002/anie.201809699
N2  - We report the F2@C60 system as the first example of an endohedral fullerene in which C60 acts as a cation C60+ interacting with endohedral anion, F2-. Our state-of-the-art computations reveal that in F2@C60, despite of the known high electron affinity of C60, an electron is transferred from C60 to F2 resulting in the F2-@C60+ system. The F-F bond length in F2@C60 is substantially longer than in free F2, which is the result of electron-transfer to the antibonding (sigma)u molecular orbital of F2. Interestingly, although there is a full charge-transfer of one electron between C60 and F2, only negligible delocalized covalent interactions are found between F2- and C60+ which is a reminiscent of ionic crystals. Therefore, F2-@C60+ can be considered as a single-molecule crystal. The other encapsulated halogens in C60 do not show such behavior.
ER  -

FOROUTANNEJAD, Cina, M. STRAKA, Fernandez ISRAEL and Gernot FRENKING. Buckyball Difluoride F-2(-)@C-60(+)-A Single-Molecule Crystal. \textit{Angewandte Chemie International Edition}. Verlag Chemie, 2018, vol.~57, No~42, p.~13931-13934. ISSN~1433-7851. Available from: https://dx.doi.org/10.1002/anie.201809699.

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