Rotameric Isomers of La2@C80 & Dodecafluoro-Subphthalocyanine Conjugate: Computational Characterization

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F20%3A10422525" target="_blank" >RIV/00216208:11310/20:10422525 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=-uoulU-rF2" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=-uoulU-rF2</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1149/2162-8777/aba0cf" target="_blank" >10.1149/2162-8777/aba0cf</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Rotameric Isomers of La2@C80 & Dodecafluoro-Subphthalocyanine Conjugate: Computational Characterization

Popis výsledku v původním jazyce

Stability and spectra of rotamers of a previously via Prato reaction prepared conjugate of dimetallofullerene La2@C80and dodecafluoro-subphthalocyanine with summary formula C113H10BF12La2N7O and bridging over the cage C-C bond between five- and six-membered rings are calculated. The inter-rotameric energetics is evaluated at the M06-2X/6-311G* similar to SDD level while the entropy term with the M06-2X/3-21G similar to SDD approach. The rotamer most-populated at room and higher temperatures has a structure in which both the nitrogen atom of the pyrrolidine ring and the dodecafluoro-subphthalocyanine moiety are inclined toward the five-membered ring belonging to the bridged-over C-C bond. The vibrational and electronic spectra are simulated and the latter spectrum agrees with the observed features. The calculated nanocarbon system is about the largest of its type computationally treated so far.

Název v anglickém jazyce

Rotameric Isomers of La2@C80 & Dodecafluoro-Subphthalocyanine Conjugate: Computational Characterization

Popis výsledku anglicky

Stability and spectra of rotamers of a previously via Prato reaction prepared conjugate of dimetallofullerene La2@C80and dodecafluoro-subphthalocyanine with summary formula C113H10BF12La2N7O and bridging over the cage C-C bond between five- and six-membered rings are calculated. The inter-rotameric energetics is evaluated at the M06-2X/6-311G* similar to SDD level while the entropy term with the M06-2X/3-21G similar to SDD approach. The rotamer most-populated at room and higher temperatures has a structure in which both the nitrogen atom of the pyrrolidine ring and the dodecafluoro-subphthalocyanine moiety are inclined toward the five-membered ring belonging to the bridged-over C-C bond. The vibrational and electronic spectra are simulated and the latter spectrum agrees with the observed features. The calculated nanocarbon system is about the largest of its type computationally treated so far.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

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

9

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

5

Strana od-do

061014

Kód UT WoS článku

000554506800001

EID výsledku v databázi Scopus

2-s2.0-85090389227