Theoretical study on conformational energies of transition metal complexes

2021 ◽  
Vol 23 (1) ◽  
pp. 287-299
Author(s):  
Markus Bursch ◽  
Andreas Hansen ◽  
Philipp Pracht ◽  
Julia T. Kohn ◽  
Stefan Grimme
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Performance Assessment ◽  
Chemical Property ◽  
Transition Metal Complexes ◽  
Theoretical Study ◽  
Low Cost ◽  
Theoretical Methods ◽  
Important Chemical ◽  
Conformational Energies

Conformational energies are an important chemical property for which a performance assessment of theoretical methods is mandatory. Efficient low-cost methods are valuable for the generation and energetic ranking of conformers.

Formation of metal-radical species upon reduction of late transition metal complexes with heteroleptic ligands: an experimental and theoretical study

2020 ◽  
Vol 44 (30) ◽  
pp. 13195-13206
Author(s):  
Michal Malček ◽  
Júlia Kožíšková ◽  
Peter Herich ◽  
Peter Rapta ◽  
Iryna Stepanenko ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Broad Spectrum ◽  
Theoretical Study ◽  
Late Transition Metal ◽  
Radical Species ◽  
Broad Spectrum Antibiotics ◽  
Late Transition ◽  
Metal Radical

Three novel transition metal complexes with selenadiazoloquinolones as potential broad spectrum antibiotics in clinical praxis.

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