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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
journal contribution
posted on 2017-08-07, 00:00 authored by Zhijie Chua, Christopher G. Gianopoulos, Bartosz Zarychta, Elizabeth A. Zhurova, Vladimir V. Zhurov, A. Alan PinkertonChemical
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,
between the layers have additionally been characterized. Integrated
atomic charges are also reported. The importance of correcting the
primary X-ray data for λ/2 contamination is discussed.