Computed Relative Populations of D-2(22)-C-84 Endohedrals with Encapsulated Monomeric and Dimeric Water
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F16%3A10332113" target="_blank" >RIV/00216208:11310/16:10332113 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1002/cphc.201600076" target="_blank" >http://dx.doi.org/10.1002/cphc.201600076</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/cphc.201600076" target="_blank" >10.1002/cphc.201600076</a>
Alternative languages
Result language
angličtina
Original language name
Computed Relative Populations of D-2(22)-C-84 Endohedrals with Encapsulated Monomeric and Dimeric Water
Original language description
Water monomer and dimer encapsulations into D2 (22)-C84 fullerene are evaluated. The encapsulation energy is computed at the M06-2X/6-31++G** level, and it is found that the monomer and dimer storage in C84 yields an energy gain of 10.7 and 17.4 kcal mol(-1) , respectively. Encapsulation equilibrium constants are computed by using partition functions based on the M06-2X/6-31G** and M06-2X/6-31++G** molecular data. Under high-temperature/high-pressure conditions, similar to that for the encapsulation of rare gases in fullerenes, the computed (H2 O)2 @C84 -to-H2 O@C84 ratio is close to 1:2.
Czech name
—
Czech description
—
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
—
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
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN
1439-4235
e-ISSN
—
Volume of the periodical
17
Issue of the periodical within the volume
8
Country of publishing house
DE - GERMANY
Number of pages
3
Pages from-to
1109-1111
UT code for WoS article
—
EID of the result in the Scopus database
—