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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2017

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

ECS Journal of Solid State Science and Technology

ISSN

2162-8769

e-ISSN

—

Svazek periodika

6

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

3

Strana od-do

"M3113"-"M3115"

Kód UT WoS článku

000393992000014

EID výsledku v databázi Scopus

2-s2.0-85036474766