Electronic Structure of Trigonal-Planar Transition-Metal−Imido Complexes:  Spin-State Energetics, Spin-Density Profiles, and the Remarkable Performance of the OLYP Functional

2007 ◽  
Vol 3 (3) ◽  
pp. 689-702 ◽  
Author(s):  
Jeanet Conradie ◽  
Abhik Ghosh
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Spin Density ◽  
Spin State ◽  
Density Profiles ◽  
Imido Complexes ◽  
Planar Transition

Electronic aspects of fungicidal activity in transition metal dithiocarbamate complexes

1975 ◽  
Vol 28 (11) ◽  
pp. 2393 ◽  
Author(s):  
RM Golding ◽  
K Lehtonen ◽  
BJ Ralph
Keyword(s):  
Electronic Structure ◽  
Biological Activity ◽  
Transition Metal ◽  
Spin State ◽  
Metal Ion ◽  
Redox Reactions ◽  
Fungicidal Activity ◽  
Receptor Site ◽  
Iron Ion ◽  
Reversible Redox

In this study of the fungicidal activity of a series of transition metal ion dithiocarbamates in relation to their electronic structure, a model is presented to interpret the biological activity of these complexes, namely the ability of the complex to fit into a receptor site and its ability to undergo reversible redox reactions at suitable potentials. It is shown that in the case of the iron(III) dithiocarbamate complexes these properties are manifested in the spin state of the iron ion.

scholarly journals Predicting electronic structure properties of transition metal complexes with neural networks

2017 ◽  
Vol 8 (7) ◽  
pp. 5137-5152 ◽  
Author(s):  
Jon Paul Janet ◽  
Heather J. Kulik
Keyword(s):  
Neural Network ◽  
Neural Networks ◽  
Electronic Structure ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Spin State ◽  
Structure Properties

Our neural network predicts spin-state ordering of transition metal complexes to near-chemical accuracy with respect to DFT reference.

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