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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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Published in:Journal of the American Chemical Society Vol. 132; no. 20; pp. 6876 - 6878
Main Authors: Deeth, Robert J., Anastasi, Anna E., Wilcockson, Martin J.
Format: Article
Published: American Chemical Society 5/26/2010
Subjects:
Radiation trapping
Density functionals
Ligand field theory
Complex compounds
Molecular structure
Online Access:View this record in EBSCOhost
Summary: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 theory (DFT). Results of the study conclude that the search for new SCO and LIESST systems require better theoretical tools.