Buckyball Difluoride F-2(-)@C-60(+)-A Single-Molecule Crystal
Result description
We report the F-2@C-60 system as the first example of an endohedral fullerene in which C-60 acts as a cation C-60(+) interacting with endohedral anion, F-2(-). Our state-of-the-art computations reveal that in F-2@C-60, despite of the known high electron affinity of C-60, an electron is transferred from C-60 to F-2 resulting in the F-2(-)@C-60(+) system. The F-F bond length in F-2@C-60 is substantially longer than in free F-2, which is the result of electron-transfer to the antibonding sigma(u) molecular orbital of F-2. Interestingly, although there is a full charge-transfer of one electron between C-60 and F-2, only negligible delocalized covalent interactions are found between F-2(-) and C-60(+) which is a reminiscent of ionic crystals. Therefore, F-2(-)@C-60(+) can be considered as a single-molecule crystal. The other encapsulated halogens in C-60 do not show such behavior.
Keywords
bonding analysisDFT calculationsendohedral fullerenesfluorinemolecular crystals
The result's identifiers
Result code in IS VaVaI
Alternative codes found
RIV/00216224:14310/18:00104269
Result on the web
DOI - Digital Object Identifier
Alternative languages
Result language
angličtina
Original language name
Buckyball Difluoride F-2(-)@C-60(+)-A Single-Molecule Crystal
Original language description
We report the F-2@C-60 system as the first example of an endohedral fullerene in which C-60 acts as a cation C-60(+) interacting with endohedral anion, F-2(-). Our state-of-the-art computations reveal that in F-2@C-60, despite of the known high electron affinity of C-60, an electron is transferred from C-60 to F-2 resulting in the F-2(-)@C-60(+) system. The F-F bond length in F-2@C-60 is substantially longer than in free F-2, which is the result of electron-transfer to the antibonding sigma(u) molecular orbital of F-2. Interestingly, although there is a full charge-transfer of one electron between C-60 and F-2, only negligible delocalized covalent interactions are found between F-2(-) and C-60(+) which is a reminiscent of ionic crystals. Therefore, F-2(-)@C-60(+) can be considered as a single-molecule crystal. The other encapsulated halogens in C-60 do not show such behavior.
Czech name
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Czech description
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Classification
Type
Jimp - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Angewandte Chemie - International Edition
ISSN
1433-7851
e-ISSN
—
Volume of the periodical
57
Issue of the periodical within the volume
42
Country of publishing house
DE - GERMANY
Number of pages
4
Pages from-to
13931-13934
UT code for WoS article
000446826200039
EID of the result in the Scopus database
2-s2.0-85053696625
Basic information
Result type
Jimp - Article in a specialist periodical, which is included in the Web of Science database
OECD FORD
Physical chemistry
Year of implementation
2018