Inter- and intramolecular bonding in 1,3,5-triamino-2,4,6-trinitrobenzene: An experimental and theoretical quantum theory of atoms in molecules (QTAIM) analysis
Chemical bonding in the triclinic phase of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) has been analyzed based on the experimental electron density derived from X-ray diffraction data obtained at 20 K. The results have been compared with those from solid state theoretical calculations. The total electron density has been analyzed in terms of the Quantum Theory of Atoms in Molecules (QTAIM). Features of the covalent bonds demonstrate the presence of multiple bonds of various order. Strong intramolecular hydrogen bonds and weaker intermolecular bonds within the layer structure are characterized by the properties of their (3, −1) critical points. Weaker interactions, predominantly O···O, betwe…
Revisiting the charge density analysis of 2,5-dichloro-1,4-benzoquinone at 20 K
A high-resolution X-ray diffraction measurement of 2,5-dichloro-1,4-benzoquinone (DCBQ) at 20 K was carried out. The experimental charge density was modeled using the Hansen–Coppens multipolar expansion and the topology of the electron density was analyzed in terms of the quantum theory of atoms in molecules (QTAIM). Two different multipole models, predominantly differentiated by the treatment of the chlorine atom, were obtained. The experimental results have been compared to theoretical results in the form of a multipolar refinement against theoretical structure factors and through direct topological analysis of the electron density obtained from the optimized periodic wavefunction. The si…
CCDC 1549795: Experimental Crystal Structure Determination
Related Article: Zhijie Chua, Christopher G. Gianopoulos, Bartosz Zarychta, Elizabeth A. Zhurova, Vladimir V. Zhurov, and A. Alan Pinkerton|2017|Cryst.Growth Des.|17|5200|doi:10.1021/acs.cgd.7b00674