X-ray diffraction and packing analysis on vintage crystals: Wilhelm Koerner's nitrobenzene derivatives from the School of Agricultural Sciences in Milano

Acta Crystallographica. Section B, Structural Science
Francesco DemartinSilvia Rizzato

Abstract

The crystal structures of six nitrotoluene derivatives, synthesized by Wilhelm Koerner about a century ago and retrieved from a depository at the University of Milano, were determined. The correct assignment of molecular structures is verified. The geometry of the nitro groups and factors affecting the orientation of nitro groups with respect to the benzene ring are discussed, also using an auxiliary set of crystal structures retrieved from the Cambridge Structural Database. The crystal packings have been analyzed, and lattice energies have been calculated by atom-atom potential methods and by the newly proposed Pixel method. This method allows a more complete description of intermolecular potentials in terms of the interaction between molecular electron densities and separate Coulombic, polarization, dispersion and overlap repulsion energies. Lattice vibrations and external entropies were calculated by lattice-dynamical procedures. The results of the Pixel energy calculations allow a reliable, quantitative assessment of the relative importance of stacking interactions and hydrogen bonding in the rationalization of the recognition modes of nitrobenzene derivatives, which is impossible to attain using only qualitative atom- atom...Continue Reading

Citations

Sep 29, 2007·Angewandte Chemie·Gautam R Desiraju
Sep 9, 2011·Angewandte Chemie·Onas Bolton, Adam J Matzger
Nov 8, 2011·Acta Crystallographica. Section E, Structure Reports Online·Dean H Johnston, Heather M Crather
Dec 20, 2013·Chemical Reviews·Aurora J Cruz-Cabeza, Joel Bernstein
Jun 1, 2018·The Journal of Physical Chemistry. a·Sergey V Bondarchuk
Nov 28, 2020·Journal of Chemical Information and Modeling·Donald LovelandT Yong-Jin Han
Mar 29, 2007·The Journal of Physical Chemistry. B·Craig J Eckhardt, Angelo Gavezzotti

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