Expanding the structural chemistry of the weakly coordinating closo-carborane CB11H12 (-): its monoiodo derivatives with and without C (5v) symmetry

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F13%3A39896454" target="_blank" >RIV/00216275:25310/13:39896454 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388980:_____/13:00397185

Výsledek na webu

<a href="http://link.springer.com/article/10.1007%2Fs11224-013-0246-9" target="_blank" >http://link.springer.com/article/10.1007%2Fs11224-013-0246-9</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s11224-013-0246-9" target="_blank" >10.1007/s11224-013-0246-9</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Expanding the structural chemistry of the weakly coordinating closo-carborane CB11H12 (-): its monoiodo derivatives with and without C (5v) symmetry

Popis výsledku v původním jazyce

Two iodo derivatives of closo-CB11H12 (-), i.e., 12-I-1-CB11H11 (-) (C (5v) symmetry) and 7-I-1-CB11H11 (-) (C (s) symmetry), were prepared (the latter for the first time) and the influence of differently positioned iodine substituents on the geometry ofthe CB11 icosahedral core was structurally examined both by X-ray diffraction and quantum-chemical computation at the MP2 level. Observed and computed molecular geometries are in overall agreement. Supramolecular architectures of these two anionic substituted monocarboranes are shown. According to DFT computations at the ZORA-SO/BP86 level, the B-11 chemical shifts of the boron atoms to which iodine substituents are bonded are dominated by spin-orbit coupling. Different positions of iodine atoms in these two isomers may result in different acidities of the (C)-H atoms in the icosahedral bodies, as suggested by visually analyzing the corresponding lowest unoccupied molecular orbitals.

Název v anglickém jazyce

Expanding the structural chemistry of the weakly coordinating closo-carborane CB11H12 (-): its monoiodo derivatives with and without C (5v) symmetry

Popis výsledku anglicky

Two iodo derivatives of closo-CB11H12 (-), i.e., 12-I-1-CB11H11 (-) (C (5v) symmetry) and 7-I-1-CB11H11 (-) (C (s) symmetry), were prepared (the latter for the first time) and the influence of differently positioned iodine substituents on the geometry ofthe CB11 icosahedral core was structurally examined both by X-ray diffraction and quantum-chemical computation at the MP2 level. Observed and computed molecular geometries are in overall agreement. Supramolecular architectures of these two anionic substituted monocarboranes are shown. According to DFT computations at the ZORA-SO/BP86 level, the B-11 chemical shifts of the boron atoms to which iodine substituents are bonded are dominated by spin-orbit coupling. Different positions of iodine atoms in these two isomers may result in different acidities of the (C)-H atoms in the icosahedral bodies, as suggested by visually analyzing the corresponding lowest unoccupied molecular orbitals.

Druh

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

CEP obor

CA - Anorganická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GAP208%2F10%2F2269" target="_blank" >GAP208/10/2269: Vývoj a strukturní charateristika možných prekursorů borových nanotrubic na bázi spojených ikosahedronů. Sdílené ikosahedrony kovem.</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2013

Kód důvěrnosti údajů

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

Název periodika

Structural Chemistry

ISSN

1040-0400

e-ISSN

—

Svazek periodika

24

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

927-932

Kód UT WoS článku

000319019200023

EID výsledku v databázi Scopus

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