Anatomy and formation of Br···O=C halogen and nonclassical hydrogen bonds and $$\pi$$···$$\pi$$ stacking: insights from the conservative electronic force fields in the molecular crystal and the supermolecule of 1-(5-bromopyridin-2-yl)ethan-1-one
Alina F. Saifina, Sergey V. Kartashov, Robert R. Fayzullin
Topics & Concepts
ChemistryHalogen bondChemical physicsIntramolecular forceForce field (fiction)Density functional theoryComputational chemistryHalogenElectron transferHydrogen bondAtom (system on chip)Lewis acids and basesElectron densityMolecular physicsAtomic physicsField (mathematics)Molecular orbitalElectrostaticsElectronic structureCrystallographyElectron diffractionCharge densityElectronic densityElectric field gradientChemical bondDiatomic moleculeMolecular vibrationHydrogen atomElectronSupermoleculeIntermolecular forceWater dimerElectron localization functionStackingDelocalized electronMolecular dynamicsElectronic correlationTrimerAtomic orbitalCrystallography and molecular interactionsOrganic and Molecular Conductors ResearchSynthesis and Properties of Aromatic Compounds