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Trautner F, Kirsch R, Minkwitz R, et al. Gas phase structure of O-nitrobis(trifluoromethyl)hydroxylamine, (CF3)2NONO2: an extremely long O-N bond. Inorg Chem. 2002;41(26):7049-52doi: 10.1021/ic020415g.
Trautner, F., Kirsch, R., Minkwitz, R., & Oberhammer, H. (2002). Gas phase structure of O-nitrobis(trifluoromethyl)hydroxylamine, (CF3)2NONO2: an extremely long O-N bond. Inorganic chemistry, 41(26), 7049-52. https://doi.org/10.1021/ic020415g
Trautner, Frank, et al. "Gas phase structure of O-nitrobis(trifluoromethyl)hydroxylamine, (CF3)2NONO2: an extremely long O-N bond." Inorganic chemistry vol. 41,26 (2002): 7049-52. doi: https://doi.org/10.1021/ic020415g
Trautner F, Kirsch R, Minkwitz R, Oberhammer H. Gas phase structure of O-nitrobis(trifluoromethyl)hydroxylamine, (CF3)2NONO2: an extremely long O-N bond. Inorg Chem. 2002 Dec 30;41(26):7049-52. doi: 10.1021/ic020415g. PMID: 12495343.
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Inorg Chem. 2002 Dec 30;41(26):7049-52. doi: 10.1021/ic020415g.

Gas phase structure of O-nitrobis(trifluoromethyl)hydroxylamine, (CF3)2NONO2: an extremely long O-N bond.

Inorganic chemistry

Frank Trautner, Ralf Kirsch, Rolf Minkwitz, Heinz Oberhammer

Affiliations

  1. Institut für Physikalische und Theoretische Chemie, Universität Tübingen, Germany.

PMID: 12495343 DOI: 10.1021/ic020415g

Abstract

The gas phase structure of O-nitrobis(trifluoromethyl)hydroxylamine, (CF(3))(2)NONO(2), has been determined with gas electron diffraction and quantum chemical calculations (HF, MP2, and B3LYP with 6-31G basis sets). The calculations predict a structure with C(s) overall symmetry, a planar NONO(2) skeleton, and the NO(2) group oriented anti with respect to the CNC plane. The electron diffraction intensities are reproduced very well with such a model. The molecule possesses pyramidal configuration at the amino nitrogen atom, and the following geometric parameters (r(a) values with 3sigma uncertainties) were obtained for the NONO(2) skeleton: N-O = 1.392(18) A, O-N = 1.597(16) A, (N=O)(mean) = 1.192(4) A, N-O-N = 106.9(25) degrees, O=N=O = 138.4(24) degrees. The extremely long O-N distance is rationalized by very weak bonding between the two stable radicals (CF(3))(2)NO and NO(2). Whereas the ab initio methods HF (O-N = 1.395 A) and MP2 (O-N = 1.664 A) fail to reproduce this bond length correctly, the hybrid method B3LYP (O-N = 1.584 A) results in good agreement.

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