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Can Thermal Vibration Amplitudes be Used as Indicators of Reaction Pathways? An Examination of [Nb, TaF7]2- Structures
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1992
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X-ray CrystallographyCrystal StructureEngineeringReaction PathwaysComputational ChemistryChemistryThermal EnergyThermal Vibrational AmplitudesSpectra-structure CorrelationThermal AnalysisThermodynamicsNeutron ValuesThermomechanical AnalysisBiophysicsThermoanalytical MethodPhysicsThermal Vibration AmplitudesPhysical ChemistryQuantum ChemistryCrystallographyCrystal Structure DesignRoom TemperatureNatural SciencesSpectroscopy
Thermal vibrational amplitudes, determined from a single-crystal X-ray study of K2TaF7 at room temperature, show similar characteristics to the neutron values for isomorphous K2NbF7, exhibiting considerable variations in anisotropies for the different fluorine atoms. These variations can be rationalized by using a combination of electron pair repulsion theory and crystal packing considerations.