Molekulová struktura N-fluorobis(trifluoromethanesulfonyl)imidu, NF(SO2CF3)(2), studovaná elektronovou difrakcí omezenou ab initio výpočty

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388980%3A_____%2F07%3A00080437" target="_blank" >RIV/61388980:_____/07:00080437 - 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 molecular structure of N-fluorobis(trifluoromethanesulfonyl)imide, NF(SO2CF3)(2), as studied in the gas phase by electron diffraction restrained by ab initio calculations

Popis výsledku v původním jazyce

The structure of N-fluorobis(trifluoromethylsulfonyl) imide, prepared by a relatively safe and easy method, has been determined by gas-phase electron diffraction (GED), employing the SARACEN method, with flexible restraints based on the MP2/6-311G* structure, and by X-ray crystallography at 150 K. The strongly electron-withdrawing CF3 and SO2CF3 groups make the C-S and N-S distances long, averaging 187.7(3) and 171.7(3) pm, respectively, in the gas phase. The gas consists of two conformers, one (75%) with a CF3 group on each side of the SNS plane, one anti- periplanar and one syn- periplanar to the further N-S bond (ap, sp), and the other with both CF3 groups on the same side, i.e. denoted ap, ap. These conformers have very different SNS angles, 126.9(9)degrees and 117.1(17)degrees respectively. In the crystal all molecules have the ap, sp conformation, with parameters similar to those found for this conformer in the gas phase.

Název v anglickém jazyce

The molecular structure of N-fluorobis(trifluoromethanesulfonyl)imide, NF(SO2CF3)(2), as studied in the gas phase by electron diffraction restrained by ab initio calculations

Popis výsledku anglicky

The structure of N-fluorobis(trifluoromethylsulfonyl) imide, prepared by a relatively safe and easy method, has been determined by gas-phase electron diffraction (GED), employing the SARACEN method, with flexible restraints based on the MP2/6-311G* structure, and by X-ray crystallography at 150 K. The strongly electron-withdrawing CF3 and SO2CF3 groups make the C-S and N-S distances long, averaging 187.7(3) and 171.7(3) pm, respectively, in the gas phase. The gas consists of two conformers, one (75%) with a CF3 group on each side of the SNS plane, one anti- periplanar and one syn- periplanar to the further N-S bond (ap, sp), and the other with both CF3 groups on the same side, i.e. denoted ap, ap. These conformers have very different SNS angles, 126.9(9)degrees and 117.1(17)degrees respectively. In the crystal all molecules have the ap, sp conformation, with parameters similar to those found for this conformer in the gas phase.

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

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2007

Kód důvěrnosti údajů

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

Název periodika

Dalton Transactions

ISSN

1477-9226

e-ISSN

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Svazek periodika

-

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

265-271

Kód UT WoS článku

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EID výsledku v databázi Scopus

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