Cyanato bridged binuclear nickel(II) and copper(II) complexes with pyridylpyrazole ligand: Synthesis, structure and magnetic properties

How the [NiFe4S4] Cluster of CO Dehydrogenase Activates CO2 and NCO−

“…[16] NCO À appears as al inear ligand in monometallic complexes and in the rare bimetallic complexes,where it bridges two metals. [17] Thebent geometry of NCO À observed in this study is atypical and further underpins the unique reactivity of cluster C.…”

Wie der [NiFe4S4]‐Cluster der CO‐Dehydrogenase CO2 und NCO− aktiviert

“…[16] NCO À erscheint als linearer Ligand in monometallischen und in den seltenen bimetallischen Komplexen, in denen es zwei Metalle verbrückt. [17] Die gewinkelte Geometrie des NCO À ,d ie in dieser Studie gefunden wurde,i st atypisch und unterstreicht die einzigartige Reaktivität des C-Clusters.…”

Assessment of density functional approximations for calculation of exchange coupling constants in thiocyanato and cyanato double bridged binuclear Ni(II) complexes

“…All the calculations were performed on the complexes from the experimental X-ray structures: I (CCDC 1219660), 69 II (CCDC 1261119), 21 III (CCDC 263465), 70 IV (CCDC 772821), 14 V (CCDC 180314), 71 VI (CCDC 1918388), 7 VII (CCDC 1206993), 72 VIII (CCDC 1010020), 73 IX (CCDC 1275667), 22 X (CCDC 1245877), 74 XI (CCDC 782334). 75 Solvent molecules (complex III) and counter-ions (complexes I, VII, IX-XI) were removed, missing hydrogen atoms were added to complex I. Positions of hydrogen atoms were optimized in all structures, assuming the high-spin state, using BP86 functional with Grimme's third-generation dispersion energy correction 76 and Becke-Johnson damping, 77 i.e.…”