Fast shuttling motions in solution have been observed by cyclic voltammetry in a Cu(I/II)-based [2] rotaxane. In the reported system, the different coordination preferences of both copper oxidation states are exploited to promote the electrochemically-triggered gliding of the ring from a tetra to a pentacoordinated site and vice versa. The thread of this rotaxane consists of a tridentate 2,2':6...

Knowing the coordination number and relative solvent accessibility of all the residues in a protein is crucial for deriving constraints useful in modeling protein folding and protein structure and in scoring remote homology searches. We develop ensembles of bidirectional recurrent neural network architectures to improve the state of the art in both contact and accessibility prediction, leveragi...

A series of new chiral pyridinyl prolinate (RPyProR) ligands and their corresponding Fe(II) triflate and chloride complexes are reported. The ligands possess an NN'O coordination motif, as found in the active site of non-heme iron enzymes with the so-called 2-His-1-carboxylate facial triad. The coordination behaviour of these ligands towards iron turned out to be dependent on the counter ion (c...

A number of redox-active coordination polymers (CPs) or metal- organic frameworks (MOFs) have been successfully synthesized using transition metals and bridging ligands. This article aims to deal with gathering the aforementioned disperse issues regarding the electroactive CPs. It also goes towards illustrating the effects of various factors on the electrochemical behavior of CPs including...

A family of one-dimensional coordination polymers, [Ag4(O2C(CF2)2CF3)4(phenazine)2(arene) n ]·m(arene), 1 (arene = toluene or xylene), have been synthesized and crystallographically characterized. Arene guest loss invokes structural transformations to yield a pair of polymorphic coordination polymers [Ag4(O2C(CF2)2CF3)4(phenazine)2], 2a and/or 2b , with one- and two-dimensional architectures, r...

The influence of solvent (water) coordination and dynamics on the electronic structure and nuclear magnetic resonance (NMR) indirect spin-spin coupling (J-coupling) constants in a series of Tl-Pt bonded complexes is investigated using Kohn-Sham (KS) Car-Parrinello molecular dynamics (CPMD) and relativistic hybrid KS NMR calculations with and without coordination to water. Coordination of the Tl...

Equilibrium reduction midpoint potentials of natural hemoproteins are influenced by a variety of factors, including the identity,2 alignment,3 and basicity4 of the axial ligands, nonplanar distortions of the heme,5 local charges,6 and proton coupling.7 Heme solvent exposure makes a particularly large contribution.8 Specifically, it has been shown that decreasing solvent exposure correlates with...

Three lanthanide complexes of the ditopic ligand 3-cyanopentane-2,4-dionate (acacCN) have been synthesized and structurally characterized. Longer intermolecular contacts result in ninefold coordination of the cation in Ce(acacCN)(3)(H(2)O)(2), whereas mononuclear complexes of the same stoichiometry with coordination number eight are obtained for the smaller Eu(III) and Yb(III) cations. Reaction...

properly furnished, metal complexes from salen ligands can recognize neutral molecules, 1 and extract alkaline metal ions 2 as well as cations and anions 3 in addition to possessing catalytic properties. The interaction between central metal ions and substrates is much controlled by peripheral groups of ligands. In order to establish design criteria for more effective salen complexes, we prepar...

effects of imidazoles and substituted pyridines and pure s-donors on the oxidation of cyclooctene with naio4 by 5,10,15,20-tetraphenylporphyrinato-manganese(iii) acetate, mn(tpp)oac, and 5,10,15,20-tetramesitylporphyrinato-manganese(iii) acetate, mn(tmp)oac, catalysts in ch2cl2-h2o solvent are studied. coordination of the nitrogen donors to the mn-catalysts generally caused a reduction in the e...