Experimental, experimental–theoretical and theoretical estimates of intermolecular interaction energies in η6-[(5-methyl-1,3-oxazolidin-3-yl)benzene]tricarbonylchromium(0)
Georgy K. Fukin, Anton V. Cherkasov
Abstract
The electron density distribution based on a whole-molecule aspherical scattering factor (molecular invariom) and an asymmetric unit-cell aspherical scattering factor (crystal invariom) allows us to analyze both intramolecular and intermolecular interactions in a crystal with sufficient accuracy.
Topics & Concepts
ChemistryIntramolecular forceIntermolecular forceBenzeneCrystal (programming language)MoleculeScatteringComputational chemistryCrystallographyElectron densityElectronStereochemistryOrganic chemistryOpticsQuantum mechanicsPhysicsComputer scienceProgramming languageCrystallography and molecular interactionsAdvanced Chemical Physics StudiesChemical Thermodynamics and Molecular Structure