A quantum chemical model for a series of self-assembled nanocages: the origin of stability behind the coordination-driven formation of transition metal complexes up to [M12L24]24.

  title={A quantum chemical model for a series of self-assembled nanocages: the origin of stability behind the coordination-driven formation of transition metal complexes up to [M12L24]24.},
  author={Yuichiro Yoshida and Satoru Iuchi and Hirofumi Sato},
  journal={Physical chemistry chemical physics : PCCP},
Herein, we present a systematic computational model to study the electronic states and free energies of a self-assembled multi-metal complex series. By combining the previously developed model Hamiltonian approach for transition-metal complexes and the generalized Born model, the thermodynamics, optimized geometries, and electronic states of the [Pd12L24]24+ nanocage are revealed, together with [PdnLm]2n+ complex series. The effective model Hamiltonian is a theoretical method to obtain the d… 
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