2017/05/29 by Yury V. Vishnevskiy, Denis S. Tikhonov, Jan Schwabedissen +5 · 1 citation
Chemistry · Materials Science · #Crystallography and molecular interactions #Solid-state spectroscopy and crystallography #Organic and Molecular Conductors Research
paper · doi:10.1002/anie.201704396
openalex publication_date 2017/05/29 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01
Abstract After numerous attempts over the last seven decades to obtain a structure for the simple, highly symmetric molecule tetranitromethane (C(NO 2 ) 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−NO 2 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.