Sc2O@C-78: Calculations of the yield ratio for two observed isomers

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F17%3A10372973" target="_blank" >RIV/00216208:11310/17:10372973 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1080/1536383X.2016.1250078" target="_blank" >http://dx.doi.org/10.1080/1536383X.2016.1250078</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/1536383X.2016.1250078" target="_blank" >10.1080/1536383X.2016.1250078</a>

Result language

angličtina

Original language name

Sc2O@C-78: Calculations of the yield ratio for two observed isomers

Original language description

The very recently observed production ratio 3:1 between Sc2O@C-78(C-2v/3) and Sc2O@C-78(D-3h/5) endohedrals can be reproduced in quantum-chemical calculations though only after a transition from the DFT to MP2 approach. It is concluded that the C-2v/3-cage-based species should be lower in the potential energy by about 1.5 kcal/mol.

Czech name

—

Czech description

—

Type

J_imp - 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%2F0179" target="_blank" >GAP208/10/0179: Computational studies of nanomaterials based on fullerenes</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

Name of the periodical

Fullerenes, Nanotubes, and Carbon Nanostructures

ISSN

1536-383X

e-ISSN

—

Volume of the periodical

25

Issue of the periodical within the volume

2

Country of publishing house

US - UNITED STATES

Number of pages

4

Pages from-to

124-127

UT code for WoS article

000397049400008

EID of the result in the Scopus database

2-s2.0-85011887550