The structure of 1-thia-closo-decaborane(9), 1-SB9H9, as determined by microwave spectroscopy and quantum chemical calculations.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388980%3A_____%2F02%3A50023018" target="_blank" >RIV/61388980:_____/02:50023018 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

The structure of 1-thia-closo-decaborane(9), 1-SB9H9, as determined by microwave spectroscopy and quantum chemical calculations.

Popis výsledku v původním jazyce

The microwave spectrum of 1-thia-closo-decaborane(9), 1-SB9H9, has been investigated in the 12-61 GHz spectral region. The molecule has C-4v symmetry. The spectra of five isotopomers have been assigned, and a precise substitution structure of the non-hydrogen atoms has been determined. It was found that the axial sulfur atom causes a substantial expansion of the 134 belt adjacent to sulfur and hence leads to a significant distortion from a regular bicapped square antiprismatic structure. The experimental work has been supplemented by high-level ab initio (MP2/6-311G**) and density functional theory calculations (B3LYP/6-311G** and B3LYP/cc-pVTZ). The agreement between the substitution structure and the two DFT calculations is very good in each case. The agreement is considerably poorer for the MP2/6-311G** calculations, particularly for the sulfur-boron bond length.

Název v anglickém jazyce

The structure of 1-thia-closo-decaborane(9), 1-SB9H9, as determined by microwave spectroscopy and quantum chemical calculations.

Popis výsledku anglicky

The microwave spectrum of 1-thia-closo-decaborane(9), 1-SB9H9, has been investigated in the 12-61 GHz spectral region. The molecule has C-4v symmetry. The spectra of five isotopomers have been assigned, and a precise substitution structure of the non-hydrogen atoms has been determined. It was found that the axial sulfur atom causes a substantial expansion of the 134 belt adjacent to sulfur and hence leads to a significant distortion from a regular bicapped square antiprismatic structure. The experimental work has been supplemented by high-level ab initio (MP2/6-311G**) and density functional theory calculations (B3LYP/6-311G** and B3LYP/cc-pVTZ). The agreement between the substitution structure and the two DFT calculations is very good in each case. The agreement is considerably poorer for the MP2/6-311G** calculations, particularly for the sulfur-boron bond length.

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/LN00A028" target="_blank" >LN00A028: Nové a perspektivní anorganické sloučeniny a materiály</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2002

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

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Svazek periodika

41

Číslo periodika v rámci svazku

17

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

5

Strana od-do

4574-4578

Kód UT WoS článku

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EID výsledku v databázi Scopus

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