H2O.HF@C70: Encapsulation Energetics and Thermodynamics
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F23%3A10470088" target="_blank" >RIV/00216208:11310/23:10470088 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=qk2q7qNC0Q" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=qk2q7qNC0Q</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/inorganics11030123" target="_blank" >10.3390/inorganics11030123</a>
Alternative languages
Result language
angličtina
Original language name
H2O.HF@C70: Encapsulation Energetics and Thermodynamics
Original language description
This report deals with the quantum-chemical evaluation of the energetics and thermodynamics of the simultaneous encapsulation of HF and H2O by the IPR (isolated pentagon rule) C-70 fullerene cage, yielding H2O.HF@C-70 species which were synthesized and characterized recently, thus further expanding the family of fullerene endohedrals with non-metallic encapsulates. The structures were optimized at the DFT (density functional theory) M06-2X/6-31++G** level. The encapsulation energetics were further refined by the advanced B2PLYPD/6-31++G** and B2PLYPD/6-311++G** methods. After enhancement of the B2PLYPD/6-311++G** encapsulation energy for the BSSE and steric corrections, the encapsulation energy gain was obtained, as 26 kcal/mol. The equilibrium encapsulation thermodynamics were described using the M06-2X/6-31++G** partition functions. The results correspond to our previous evaluations for the water dimer encapsulation by C-84 cages.
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
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Inorganics
ISSN
2304-6740
e-ISSN
2304-6740
Volume of the periodical
11
Issue of the periodical within the volume
3
Country of publishing house
CH - SWITZERLAND
Number of pages
9
Pages from-to
123
UT code for WoS article
000960352800001
EID of the result in the Scopus database
2-s2.0-85151157242