Computational Comparison of the Water-Dimer Encapsulations into D-2(22)-C-84 and D-2d(23)-C-84

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F17%3A10372974" target="_blank" >RIV/00216208:11310/17:10372974 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1149/2.0201706jss" target="_blank" >http://dx.doi.org/10.1149/2.0201706jss</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1149/2.0201706jss" target="_blank" >10.1149/2.0201706jss</a>

Result language
angličtina
Original language name
Computational Comparison of the Water-Dimer Encapsulations into D-2(22)-C-84 and D-2d(23)-C-84
Original language description
The water dimer encapsulations into D-2(22)-C-84 and D-2d (23)-C-84 fullerenes are evaluated. The encapsulation energy is computed at the M06-2X/6-31++G** level and it is found that the energy gain upon encapsulation into the D-2(22)-C-84 and D-2d (23)-C-84 cages is -17.37 and -15.48 kcal/mol, respectively. Encapsulation equilibrium constants are computed using partitions functions based on the M06-2X/6-31++G** molecular data. The yield for (H2O)(2)@D-2(22)-C-84 is higher than for (H2(O))(2)@D-2d (23)-C-84, however, the yield ratio decreases with increasing temperature and for high temperatures is close to 2:1. The M06-2X/6-31++G** computed rotational constants are presented for a possible use in detection of the water-dimer endohedrals by rotational spectroscopy in laboratory or interstellar space.
Czech name
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Czech description
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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

Project
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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

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