A computational characterization of CO@C-60

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F17%3A10372990" target="_blank" >RIV/00216208:11310/17:10372990 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1080/1536383X.2017.1357548" target="_blank" >https://doi.org/10.1080/1536383X.2017.1357548</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/1536383X.2017.1357548" target="_blank" >10.1080/1536383X.2017.1357548</a>

Result language
angličtina
Original language name
A computational characterization of CO@C-60
Original language description
The carbon monoxide encapsulation into C-60 is evaluated using the DFT and MP2 calculations. The CO encapsulation is attractive, yielding an energy gain of more than 12 kcal/mol. This substantial encapsulation energy should produce at the conditions used in the high-temperature and high-pressure synthesis (originally used for encapsulation of rare gases in fullerenes) an equilibrium CO@C-60 fraction of about 3.5% compared to the empty C-60. The computed IR and NMR spectra agree with the available observations for CO encapsulated into open-cage C-60 derivatives.
Czech name
—
Czech description
—

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

Project
<a href="/en/project/GAP208%2F10%2F1724" target="_blank" >GAP208/10/1724: Molecular simulation studies of structure and dynamics of ice surfaces in the presence of impurities and atmospheric pollutants</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)