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 a Gernot FRENKING

Základní údaje

Originální název

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

Autoři

FOROUTANNEJAD, Cina (364 Írán, garant, domácí), M. STRAKA (203 Česká republika), Fernandez ISRAEL (724 Španělsko) a Gernot FRENKING (276 Německo)

Vydání

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

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Německo

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL URL

Impakt faktor

Impact factor: 12.257

Kód RIV

RIV/00216224:14310/18:00104269

Organizační jednotka

Přírodovědecká fakulta

DOI

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

UT WoS

000446826200039

Klíčová slova anglicky

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

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 5. 11. 2019 10:47, Mgr. Pavla Foltynová, Ph.D.

Anotace

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.

Návaznosti

GA17-07091S, projekt VaV

Název: Molekulární přepínače na bázi endohedrálních fullerenů

Investor: Grantová agentura ČR, Molekulární přepínače na bázi enhodhedrálních fullerenů

LM2015085, projekt VaV

Název: CERIT Scientific Cloud (Akronym: CERIT-SC)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CERIT Scientific Cloud

MUNI/E/0836/2018, interní kód MU

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

Investor: Masarykova univerzita, Endohedral Fullerenes with Inverted Charge-Transfer: A Route Towards Novel Monomolcular Electronics, Podpora zvýšení kvality vynikajících výsledků

Citovat

FOROUTANNEJAD, Cina, M. STRAKA, Fernandez ISRAEL a Gernot FRENKING. Buckyball Difluoride F-2(-)@C-60(+)-A Single-Molecule Crystal. Angewandte Chemie International Edition. Verlag Chemie, 2018, roč. 57, č. 42, s. 13931-13934. ISSN 1433-7851. Dostupné z: 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 a Gernot FRENKING. Buckyball Difluoride F-2(-)@C-60(+)-A Single-Molecule Crystal. \textit{Angewandte Chemie International Edition}. Verlag Chemie, 2018, roč.~57, č.~42, s.~13931-13934. ISSN~1433-7851. Dostupné z: https://dx.doi.org/10.1002/anie.201809699.

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