Influence of Antipodally Coupled Iodine and Carbon Atoms on the Cage Structure of 9,12-I-2-closo-1,2-C2B10H10: An Electron Diffraction and Computational Study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388980%3A_____%2F15%3A00454313" target="_blank" >RIV/61388980:_____/15:00454313 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1021/acs.inorgchem.5b02102" target="_blank" >http://dx.doi.org/10.1021/acs.inorgchem.5b02102</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.inorgchem.5b02102" target="_blank" >10.1021/acs.inorgchem.5b02102</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Influence of Antipodally Coupled Iodine and Carbon Atoms on the Cage Structure of 9,12-I-2-closo-1,2-C2B10H10: An Electron Diffraction and Computational Study

Popis výsledku v původním jazyce

Because of the comparable electron scattering abilities of carbon and boron, the electron diffraction structure of the C-2v-syrnmetric molecule closo-1,2-C2B10H12 (1), one of the building blocks of boron cluster chemistry, is not as accurate as it couldbe. On that basis, we have prepared the known diiodo derivative of 1, 9,12-I-2-closo-1,2-C2B10H10 (2), which has the same point-group symmetry as 1:but in which the presence of iodine atoms, with their much stronger ability to scatter electrons, ensuresmuch better structural characterization of the C2B10 icosahedral core. Fur-them-lore, the influence on the C2B10 geometry in 2 of the antipodally positioned iodine substituents with respect to both carbon atoms has been examined using the concerted application of gas electron diffraction and quantum chemical calculations at the MP 2 and density functional theory (DFT) levels. The experimental and computed molecular geometries are in good overall agreement. Molecular dynamics simulations

Název v anglickém jazyce

Influence of Antipodally Coupled Iodine and Carbon Atoms on the Cage Structure of 9,12-I-2-closo-1,2-C2B10H10: An Electron Diffraction and Computational Study

Popis výsledku anglicky

Because of the comparable electron scattering abilities of carbon and boron, the electron diffraction structure of the C-2v-syrnmetric molecule closo-1,2-C2B10H12 (1), one of the building blocks of boron cluster chemistry, is not as accurate as it couldbe. On that basis, we have prepared the known diiodo derivative of 1, 9,12-I-2-closo-1,2-C2B10H10 (2), which has the same point-group symmetry as 1:but in which the presence of iodine atoms, with their much stronger ability to scatter electrons, ensuresmuch better structural characterization of the C2B10 icosahedral core. Fur-them-lore, the influence on the C2B10 geometry in 2 of the antipodally positioned iodine substituents with respect to both carbon atoms has been examined using the concerted application of gas electron diffraction and quantum chemical calculations at the MP 2 and density functional theory (DFT) levels. The experimental and computed molecular geometries are in good overall agreement. Molecular dynamics simulations

Druh

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

CEP obor

CA - Anorganická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/GAP207%2F11%2F0705" target="_blank" >GAP207/11/0705: Arenové komplexy železa modikované karborany</a><br>

Návaznosti

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

24

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

11868-11874

Kód UT WoS článku

000367118100032

EID výsledku v databázi Scopus

2-s2.0-84951311167