Concepedia

Refinement of the molecular charge distribution in cyanuric acid. Comparison of observed and calculated electron densities. X. Theoretical static difference densities at experimental resolution and theoretical dynamic difference densities perpendicular tothe molecular plane for cyanuric acid

Hans-Jürgen Dietrich, C. Scheringer, H. Meyer, Karl‐Wilhelm Schulte, Armin Schweig

Acta Crystallographica Section B · 1979 · 27 citations · 0 references

Concepts

Natural SciencesChemistryPhysicsComputational ChemistrySpectroscopyTheoretical ChemistryAb Initio MethodsDensity Functional TheoryMolecular ModelingMolecular Orbital TheoryMolecular SpectroscopyMolecular StructureCharge Density AnalysisCharge DistributionCharge Distribution AnalysisCharge Distribution ModelingElectron Density AnalysisPka Calculations

Abstract

Refinement of the molecular charge distribution in cyanuric acid. Comparison of observed and calculated electron densities. X. Theoretical static difference densities at experimental resolution and theoretical dynamic difference densities perpendicular to the molecular plane for cyanuric acid