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Issue 2, 2007
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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

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Abstract

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)° and 117.1(17)° respectively. In the crystal all molecules have the ap, sp conformation, with parameters similar to those found for this conformer in the gas phase.

Graphical abstract: 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

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Article information


Submitted
29 Aug 2006
Accepted
30 Oct 2006
First published
13 Nov 2006

Dalton Trans., 2007, 265-271
Article type
Paper

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

D. Hnyk, P. T. Brain, D. W. H. Rankin, H. E. Robertson, B. A. Smart, R. E. Banks and V. Murtagh, Dalton Trans., 2007, 265
DOI: 10.1039/B612318J

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