Sm@C-2V,(19138)-C-76: A Non-IPR Cage Stabilized by a Divalent Metal Ion

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F15%3A10315226" target="_blank" >RIV/00216208:11310/15:10315226 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/ic502911v" target="_blank" >http://dx.doi.org/10.1021/ic502911v</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/ic502911v" target="_blank" >10.1021/ic502911v</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Sm@C-2V,(19138)-C-76: A Non-IPR Cage Stabilized by a Divalent Metal Ion

Popis výsledku v původním jazyce

Although a non-IPR fullerene cage is common for endohedral cluster fullerenes, it is very rare for conventional endofullerenes M@C-2n, probably because of the minimum geometry fit effect of the endohedral single metal ion. In this work, we report on a new non-IPR endofullerene Sm@C-2v(19138)-C-76, including its structural and electrochemical features. A combined study of single-crystal X-ray diffraction and DFT calculations not only elucidates the non-IPR cage structure of C-2v(19138)-C-76 but also suggests that the endohedral Sm2+ ion prefers to reside along the C-2 cage axis and close to the fused pentagon unit in the cage framework, indicative of a significant metal-cage interaction, which alone can stabilize the non-IPR cage. Furthermore, electrochemical studies reveal the fully reversible redox behaviors and small electrochemical gap of Sm@C-2v(19138)-C-76, which are comparable to those of IPR species Sm@D-3h-C-74.

Název v anglickém jazyce

Sm@C-2V,(19138)-C-76: A Non-IPR Cage Stabilized by a Divalent Metal Ion

Popis výsledku anglicky

Although a non-IPR fullerene cage is common for endohedral cluster fullerenes, it is very rare for conventional endofullerenes M@C-2n, probably because of the minimum geometry fit effect of the endohedral single metal ion. In this work, we report on a new non-IPR endofullerene Sm@C-2v(19138)-C-76, including its structural and electrochemical features. A combined study of single-crystal X-ray diffraction and DFT calculations not only elucidates the non-IPR cage structure of C-2v(19138)-C-76 but also suggests that the endohedral Sm2+ ion prefers to reside along the C-2 cage axis and close to the fused pentagon unit in the cage framework, indicative of a significant metal-cage interaction, which alone can stabilize the non-IPR cage. Furthermore, electrochemical studies reveal the fully reversible redox behaviors and small electrochemical gap of Sm@C-2v(19138)-C-76, which are comparable to those of IPR species Sm@D-3h-C-74.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/7F14392" target="_blank" >7F14392: Phosphine Ligands for Environmentally Friendly C-C Bond Forming Reactions</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Inorganic Chemistry

ISSN

0020-1669

e-ISSN

—

Svazek periodika

54

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

4243-4248

Kód UT WoS článku

000354075600011

EID výsledku v databázi Scopus

2-s2.0-84929154537