On predicting mössbauer parameters of iron-containing molecules with density-functional theory... Furthermore, the reliability of the DFT approach is verified by extending the investigation to chemically relevant case studies which include geometric isomerism, phase transitions induced by variations of the electronic structure (e.g.,...
On predictingmössbauer parameters of iron-containingmolecules with density-functional theory... Furthermore,the reliability of the DFT approach is verified by extending the investigationto chemically relevant case studies which include geometric isomerism,phase transitions induced by variations of the electronic structure(e.g.,...
Vivo versus viv complex formation by tridentate (o, narom, o) ligands: prediction of geometry, epr 51v hyperfine coupling constants, and uv–vis spectra... Finally, EPR spectra of several non-oxidoVIV species were compared using relevant geometrical parametersto demonstrate that in the case of tridentate ligands the 51V hyperfine coupling constant is related to the geometric isomerism(meridional or facial) rather than the twist angle Φ, whichmeasures the distortion of the hexacoordinated structure toward atrigonal prism
Geometric isomerism in coordination cages based on tris-chelate vertices: a tool to control both assembly and host/guest chemistry.This 'Perspective' article summarises recent work from the authors' research group on the exploitation of the simple fac/mer geometric isomerism of octahedral metal tris-chelates as a tool to control the chemistry of coordination cages based on bis(pyrazolyl-pyridine) ligands, in two different respects....
