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Angew Chem Int Ed Engl. 2017 Aug 1;56(32):9619-9623. doi: 10.1002/anie.201704396. Epub 2017 Jun 19.

Tetranitromethane: A Nightmare of Molecular Flexibility in the Gaseous and Solid States.

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Lehrstuhl für Anorganische Chemie und Strukturchemie und Centrum für Molekulare Materialien CM2, Fakultät für Chemie, Universität Bielefeld, Universitätsstrasse 25, 33615, Bielefeld, Germany.
Department of Physical Chemistry, M. V. Lomonosov Moscow State University, GSP-1, 1-3 Leninskiye Gory), 119991, Moscow, Russia.
Department of Chemistry, Ludwig-Maximilians-Universität, Butenandtstrasse 5-13(D), 81377, München, Germany.


After numerous attempts over the last seven decades to obtain a structure for the simple, highly symmetric molecule tetranitromethane (C(NO2 )4 , TNM) that is consistent with results from diffraction experiments and spectroscopic analysis, the structure has now been determined in the gas phase and the solid state. For the gas phase, a new approach based on a four-dimensional dynamic model for describing the correlated torsional dynamics of the four C-NO2 units was necessary to describe the experimental gas-phase electron diffraction intensities. A model describing a highly disordered high-temperature crystalline phase was also established, and the structure of an ordered low-temperature phase was determined by X-ray diffraction. TNM is a prime example of molecular flexibility, bringing structural methods to the limits of their applicability.


X-ray diffraction; gas-phase electron diffraction; molecular dynamics; molecular structure; tetranitromethane


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