An In Silico Design Tool for Fe(ll) Spin Crossover and Light-Induced Excited Spin State-Trapped Complexes.

The article presents a study that demonstrates how ligand-field molecular mechanics (LFMM) can be utilized to design new spin crossover (SCO) and light-induced excited spin state trapping (LIESST) complexes. The study is conducted through the reevaluation of the new designs with density functional t...

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Publicado en:	Journal of the American Chemical Society Vol. 132; no. 20; pp. 6876 - 6878
Autores principales:	Deeth, Robert J., Anastasi, Anna E., Wilcockson, Martin J.
Formato:	Artículo
Publicado:	American Chemical Society 5/26/2010
Materias:	Radiation trapping Density functionals Ligand field theory Complex compounds Molecular structure
Acceso en línea:	Ver este registro en EBSCOhost