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Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices
Marco García-Revilla1, Paul L A Popelier2, Evelio Francisco1
1Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo , E-33006-Oviedo, Spain.
Abstract:
We analyze the behavior of the profiles of delocalization indices (DIs) between relevant pairs of atoms along reaction coordinates for a set of model chemical processes. A relationship between the topology of the DI and the nature of the underlying chemical change is reported. As shown, exponential shapes correspond to the traditional category of repulsive/nonbonded interactions, while sigmoidal profiles signal the formation/breaking of chemical links.
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Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Van der Waals Interactions
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Molecular Geometry and Dipole Moments
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Intermolecular Forces