We present a statistical mechanical approach for quantifying thermodynamic properties of proteins in mixed solvents. This approach, based on molecular dynamics simulations which incorporate all atom models and the theory of preferential binding, allows us to compute transfer free energies with experimental accuracy and does not incorporate any adjustable parameters. Specifically, we applied our...

Confinement of a catalyst can have significant impact on catalytic performance and lead to otherwise difficult achieve properties. Herein, we report the design synthesis novel caged system Co?G@Fe8(Zn?L ? 1)6, which is soluble in both polar apolar solvents without necessity any post-functionalization. This rare example metal-coordination cage able bind catalytically active porphyrins that spann...

The development of methodologies to control on demand and reversibly supramolecular transformations from self-assembled metalla-structures requires the rational design architectures able answer an applied stimulus. While solvent or concentration changes, light exposure addition a chemical have been largely explored provide these transformations, case pH sensitive materials is less described. He...

Transmetalation is an innovative postsynthetic strategy for tailoring the properties of metal−organic frameworks (MOFs), allowing stable unprecedented metal coordination environments. Although the experimental synthetic protocol is wellestablished, the underlying mechanism for transmetalation is still unknown. In this work, we propose two different solvent-mediated reaction paths for the Ni tra...

Titration Raman spectroscopy has been developed for studying the solvation structure of metal ions in solution. The method affords us the solvation number, and the value thus obtained in neat solvents is in good agreement with that determined by EXAFS. The method is then applied to solvent mixtures, and the individual solvation number for each solvent is extracted. In a solvent mixture of N,N-d...

Solvent derived hydroxido bridge driven Ni6Ln2 [Ln = GdIII (1) and DyIII (2)] coordination aggregates of two different types has been synthesized. Magnetic susceptibility study confirms field induced slow relaxation magnetization for Ni6Dy2.

The conformation of 36 kDa polyethylene oxide (PEO) dissolved in three glyme-Li(+) solvate ionic liquids (SILs) has been investigated by small angle neutron scattering (SANS) and rheology as a function of concentration and compared to a previously studied SIL. The solvent quality of a SIL for PEO can be tuned by changing the glyme length and anion type. Thermogravimetric analysis (TGA) reveals ...

The Ni atom in the title compound, [Ni(C(17)H(15)N(2)O)(2)]·2C(3)H(7)NO, lies on a twofold rotation axis. It is N,O-chelated by the deprotonated Schiff base 2-[2-(1H-indol-3-yl)ethyl-imino-meth-yl]phenolate ligand in a square-planar coordination environment. The mol-ecule is linked to a solvent mol-ecule by an indole-dimethyl-formamide N-H⋯O hydrogen bond.

The dinuclear centrosymmetric title compound, [Sn(2)(C(6)H(5))(6)(C(6)H(8)N(2)S(4))]·CH(2)Cl(2), features a distorted cis-trigonal-bipyramidal coordination geometry for Sn based on a C(3)S(2) donor set. The dinuclear mol-ecule lies across a centre of inversion. The solvent dichloro-methane mol-ecule is disordered about a centre of inversion.