Behind the scenes of spin-forbidden decay pathways in transition metal complexes

behind the scenes of surrogacy

Influence of electronic spin and spin-orbit coupling on decoherence in mononuclear transition metal complexes.

Enabling the rational synthesis of molecular candidates for quantum information processing requires design principles that minimize electron spin decoherence. Here we report a systematic investigation of decoherence via the synthesis of two series of paramagnetic coordination complexes. These complexes, [M(C2O4)3](3-) (M = Ru, Cr, Fe) and [M(CN)6](3-) (M = Fe, Ru, Os), were prepared and interro...

Dissymmetric dinuclear transition metal complexes as dual site catalysts for the polymerization of ethylene

A series of dissymmetric dinuclear complexes were synthesized, as dual site catalysts in ethylene polymerization, by coupling the allylated a-diimine complexes of the metals Ti, Zr, V, Ni and Pd with the ansa-zirconocene complex [C5H4-SiH(Me)-C5H4]ZrCl2 possessing a hydride silane moiety. The different stages of syntheses included the formation of bis(cyclopentadienide)methyl silane which was u...

Transition Metal Imido Complexes

A wide range of transition metal imido (TMI) complexes is studied using ab initio molecular orbital (MO) calculations. The main computational point of interest is the further testing of effective core potentials (ECPs) and valence basis sets to allow for the accurate calculation of properties for reasonably sized transition metal complexes. On the chemical side, several results from the study a...

Hydrogen-Carbon,l3 Spin-Spin Coupling in Transition Metal Hydride Complexes