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

0080437 - ÚACH 2007 RIV GB eng J - Journal Article
Hnyk, Drahomír - Brain, P. T. - Rankin, D. W. H. - Robertson, H. E. - Smart, B. A. - Banks, R. E. - Murtagh, V.
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.
[Molekulová struktura N-fluorobis(trifluoromethanesulfonyl)imidu, NF(SO2CF3)(2), studovaná elektronovou difrakcí omezenou ab initio výpočty.]
Dalton Transactions. -, č. 2 (2007), s. 265-271. ISSN 1477-9226. E-ISSN 1477-9234
Grant - others:EPSRC(GB) GR/J59258
Institutional research plan: CEZ:AV0Z40320502
Keywords : crystalline phases * fluorination * sulfone
Subject RIV: CA - Inorganic Chemistry
Impact factor: 3.212, year: 2007

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.

Molekulová struktura N-fluorobis(trifluoromethanesulfonyl)imidu, NF(SO2CF3)(2), studovaná elektronovou difrakcí omezenou ab initio výpočty.
Permanent Link: http://hdl.handle.net/11104/0144670