Quest: structure and properties of BTF–nitrobenzene cocrystals with different ratios of components
Nikita М. Baraboshkin, Victor P. Zelenov, Mikhail E. Minyaev, T. S. Pivina
Abstract
Using the methods of quantum chemistry and AAP, the structure of BTF cocrystals with nitrobenzene, 1,2-, 1,3-, 1,4-dinitrobenzene, 1,3,5-trinitrobenzene, and hexanitrobenzene with different ratios of components (1 : 1, 1 : 2, 1 : 3, 2 : 1, 3 : 1) is modeled.
Topics & Concepts
NitrobenzeneChemistryQuantum chemicalCocrystalComputational chemistryCrystallographyCombinatorial chemistryOrganic chemistryMoleculeHydrogen bondCatalysisEnergetic Materials and CombustionCrystallography and molecular interactionsChemical Thermodynamics and Molecular Structure