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Di-lanthanide encapsulated into large fullerene C100: a DFT survey

Tao Yang1, Xiang Zhao, Shigeru Nagase

  • 1Institute for Chemical Physics and Department of Chemistry, Xi'an Jiaotong University, Xi'an 710049, China.

Physical Chemistry Chemical Physics : PCCP
|January 14, 2011
PubMed

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Crystal Field Theory
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...