Tuning the P–C dative/covalent bond formation in R3P–C60 complexes by changing the R group
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F21%3A00541711" target="_blank" >RIV/61388963:_____/21:00541711 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15640/21:73610956
Result on the web
<a href="https://doi.org/10.1039/D1CC00038A" target="_blank" >https://doi.org/10.1039/D1CC00038A</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/d1cc00038a" target="_blank" >10.1039/d1cc00038a</a>
Alternative languages
Result language
angličtina
Original language name
Tuning the P–C dative/covalent bond formation in R3P–C60 complexes by changing the R group
Original language description
The P–C dative/covalent bonds formed in R3P–C60 complexes (R = OCH3, N(CH3)2, NC4H8) have been affected by the nature of the R group. The highest stabilisation (18.7 kcal mol−1) has been found in the last system. The contribution of dispersion energies in the stabilisation also varies depending on the R group. The nature of the P→C bond has been characterised using state-of-the-art quantum-chemical techniques including NBO, AIM and ELF. The P→C dative bond is significantly different from the prototype dative bonds appearing in H3N→BH3 as well as in the fullerene – secondary-amine complexes previously studied by us. The findings obtained through electron structure theory have been supported by 10 ps DFT-D MD simulations.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GX19-27454X" target="_blank" >GX19-27454X: Control of electronic properties of metal-containing molecules through their noncovalent interactions with solvents, ligands and 2D nanosystems</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemical Communications
ISSN
1359-7345
e-ISSN
1364-548X
Volume of the periodical
57
Issue of the periodical within the volume
27
Country of publishing house
GB - UNITED KINGDOM
Number of pages
4
Pages from-to
3363-3366
UT code for WoS article
000635729700010
EID of the result in the Scopus database
2-s2.0-85103479597