Unwilling U-U bonding in U2@C80: cage-driven metal-metal bonds in di-uranium fullerenes

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F15%3A00083606" target="_blank" >RIV/00216224:14310/15:00083606 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/15:00450025 RIV/70883521:28610/15:43873184

Výsledek na webu

<a href="http://dx.doi.org/10.1039/C5CP04280A" target="_blank" >http://dx.doi.org/10.1039/C5CP04280A</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/C5CP04280A" target="_blank" >10.1039/C5CP04280A</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Unwilling U-U bonding in U2@C80: cage-driven metal-metal bonds in di-uranium fullerenes

Popis výsledku v původním jazyce

Endohedral actinide fullerenes are rare and a little is known about their molecular properties. Here we characterize U2@C80 system, which was recently detected experimentally by means of mass spectrometry (Akiyama et al., JACS 2001, 123, 181). Theoretical calculations predict a stable endohedral system, 7U2@C80 derived from the C80:7 IPR fullerene cage, with six unpaired electrons. Bonding analysis reveals a double ferromagnetic (one-electron-two-center) U-U bond at r(U-U) distance of 3.9 A. This bonding is realized mainly via U(5f) orbitals. The U-U interaction inside the cage is estimated to be about minus 18 kcal/mol. The U-U bonding is further studied along the U2@Cn (n = 60, 70, 80, 84, 90) series and the U-U bonds are also identified in U2@C70 and U2@C84 systems at r(U-U) ~4 A. It is found that the character of U-U bonding depends on the U-U distance, which is dictated by the cage type.

Název v anglickém jazyce

Unwilling U-U bonding in U2@C80: cage-driven metal-metal bonds in di-uranium fullerenes

Popis výsledku anglicky

Endohedral actinide fullerenes are rare and a little is known about their molecular properties. Here we characterize U2@C80 system, which was recently detected experimentally by means of mass spectrometry (Akiyama et al., JACS 2001, 123, 181). Theoretical calculations predict a stable endohedral system, 7U2@C80 derived from the C80:7 IPR fullerene cage, with six unpaired electrons. Bonding analysis reveals a double ferromagnetic (one-electron-two-center) U-U bond at r(U-U) distance of 3.9 A. This bonding is realized mainly via U(5f) orbitals. The U-U interaction inside the cage is estimated to be about minus 18 kcal/mol. The U-U bonding is further studied along the U2@Cn (n = 60, 70, 80, 84, 90) series and the U-U bonds are also identified in U2@C70 and U2@C84 systems at r(U-U) ~4 A. It is found that the character of U-U bonding depends on the U-U distance, which is dictated by the cage type.

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Svazek periodika

17

Číslo periodika v rámci svazku

37

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

24182-24192

Kód UT WoS článku

000361543200055

EID výsledku v databázi Scopus

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