Strong electronic influence of equatorial ligands on frontier orbitals in paddlewheel dichromium(ii,ii) complexes.

A series of substituted benzoate-bridged dichromium(ii,ii) complexes [Cr2(RCO2)4(THF)2] ([Cr2]), where RCO2- is substituted benzoate, was synthesized and its structural and magnetic properties were investigated. The orbital energies, as well as magnetic coupling energies, were also investigated using computational approaches. The HOMO/LUMO energy levels of the complexes are strongly dependent on the acidity, i.

One-Dimensional Chains of Paddlewheel-Type Dichromium(II,II) Tetraacetate Complexes: Study of Electronic Structure Influenced by σ- and π-Donation of Axial Linkers.

Paddlewheel-type carboxylate-bridged dichromium(II,II) complexes possess intriguing properties such as high redox activity and thermally assisted paramagnetism. However, the relationship of their structures with electronic states and physical properties has not been extensively studied. In this work, we investigated a series of one-dimensional chain complexes based on the paddlewheel-type dichromium(II,II) tetraacetate complex ([Cr(OAc)] = [Cr]) with pyridine/pyrazine-type organic linkers (μ-L) having different σ- and π-donating abilities to clarify the electronic structure of [Cr] assemblies.

Quantum Chemical Design Guidelines for Absorption and Emission Color Tuning of fac-Ir(ppy)₃ Complexes.

The -Ir(ppy)₃ complex, where ppy denotes 2-phenylpyridine, is one of the well-known luminescent metal complexes having a high quantum yield. However, there have been no specific molecular design guidelines for color tuning. For example, it is still unclear how its optical properties are changed when changing substitution groups of ligands.