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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.

Author information

1
Lehrstuhl für Anorganische Chemie und Strukturchemie und Centrum für Molekulare Materialien CM2, Fakultät für Chemie, Universität Bielefeld, Universitätsstrasse 25, 33615, Bielefeld, Germany.
2
Department of Physical Chemistry, M. V. Lomonosov Moscow State University, GSP-1, 1-3 Leninskiye Gory), 119991, Moscow, Russia.
3
Department of Chemistry, Ludwig-Maximilians-Universität, Butenandtstrasse 5-13(D), 81377, München, Germany.

Abstract

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.

KEYWORDS:

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

PMID:
28557111
DOI:
10.1002/anie.201704396

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