0000000001307617

AUTHOR

Elizabeth A. Zhurova

showing 2 related works from this author

Inter- and intramolecular bonding in 1,3,5-triamino-2,4,6-trinitrobenzene: An experimental and theoretical quantum theory of atoms in molecules (QTAI…

2017

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…

Electron densityChemistryHydrogen bondAtoms in moleculesIntermolecular force02 engineering and technologyGeneral ChemistryTriclinic crystal system010402 general chemistry021001 nanoscience & nanotechnologyCondensed Matter Physics01 natural sciences0104 chemical sciencesChemical bondCovalent bondQuantum mechanicsIntramolecular forceGeneral Materials Science0210 nano-technologyCrystal Growth & Design
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CCDC 1549795: Experimental Crystal Structure Determination

2017

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

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters246-trinitrobenzene-135-triamineExperimental 3D Coordinates
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