Journal of the Chemical Society Perkin Transactions 2 · 1997 · 12 citations · 14 references
Natural SciencesChemistryMedicinal ChemistryCrystal StructurePhysical ChemistryTheoretical ChemistryAb Initio MethodsCrystal ChemistryCrystallographyElectron DiffractionMolecular StructureStructure DeterminationAb Initio CalculationsAb Initio Molecular CalculationsCrystal Structure AnalysisCrystal Symmetry DeterminationCrystalline StructureGas Electron DiffractionMolecular CrystallographyPyrimidine Chemistry
The gas-phase molecular structures of 4,6-dichloropyrimidine, 2,6-dichloropyrazine and 3,6-dichloropyridazine have been determined by electron diffraction (GED) and ab initio calculations, and are compared to their respective parent compounds to demonstrate the effects of chlorination on ring geometry. The crystal structures of the three dichloro compounds are also reported; the intermolecular contacts leading to distortions in the solid phases have been identified.
14