Scaling for Experimental Inner-Sphere Reorganization Energy of Hydrated Ions via Accurate Potential Function

Reported here are several new calculation methods for the inner-sphere reorganization energy of hydrated metal ions involved in electron transfer processes.It is based on the self-exchange model of reorganization and utilizes the more exact potential functions between central metal ion and the inner-sphere ligands.The parameters involved are determined via the spectroscopic and thermodynamic data.The predictions of the inner-sphere reorganization energies from those models agree well with the photoemission experimental results.

Adsorption of sodium ions and hydrated sodium ions on a hydrophobic graphite surface via cation-π interactions

Using density functional theory computation, we show that sodium ions and hydrated sodium ions can be strongly adsorbed onto a hydrophobic graphite surface via cation-π interactions. The key to this eation-π interaction is the coupling of the delocalized π states of graphite and the empty orbitals of sodium ions. This finding implies that the property of the graphite surface is extremely dependent on the existence of the ions on the surface, suggesting that the hydrophobic property of the graphite surface may be affected by the existence of the sodium ions.

A Study of Metal Ions Packing Hydrated Layer of Inclusion Crystals

The inclusion crystal formed by the hexamethylenamine with p-nitrophenol has a layer type structure,and is divided or- ganic layer and inorganic layer,the latter has a width of 1.0136nm.Metal ions can enter hydrated layer of the crystal,the con- tents of the cations and water in the crystal are determined.The XRD analysis of the layer type structure of the crystal is also giv- en.

A 3-D Supramolecular Network with 1-D Cation Metal-organic Coordination Polymers and Diverse Motifs from Hydrogen-bonded [M(H_2O)_4]-Carboxylates

One-pot solvothermal reaction of Iransition metal Znn salt with 4,4-bipyddyl （bpy） and 1,4-benzenediacrylic add （H2L） in the presence of Et3N generates a three-dimensional （3-D） supramolecular network with 1-D cation metal-organic coordination polymer, [Zn（H20）a（bpy）]-L 1, and structurally characterized by single-crystal X-ray diffraction, elemental analyses, IR spectroscopy, and photoluminescent property. The complex crystallizes in triclinic, space group P1 with a = 7.1291（2）, b = 7.3784（3）, c = 10.5042（3）A, α = 95.049（2）, β = 102.162（2）, 7 = 97.027（3）0, V= 532.38（3）A3, C22H24N2O8Zn, Mr = 509.82, De= 1.590 g/cm3, p（MoKa）= 1.207 ram-l, F（000） = 264, Z = 1,the finalR=O.0438and wR=O.lOll for 1589 observed reflections （I 〉 2σ（I））. In the crystal structure, the second building unit composed of [Zn（H2O）4].L constructs two distinct 2-D supramolecular sheets and a neutral 3-D architecture. The title compound 1 shows strong photoluminescence with emission maximum at 2 = 455 nm upon λex.max = 355 nm.

Development and applications of the ABEEM fluctuating charge molecular force field in the ion-containing systems

The microscopic mechanisms of ion hydration and ion selectivity in biomolecular systems are long-standing research topics, in which the difficulty is how to reasonably and accurately describe the ion-water and ion-biomolecule interactions. This paper summarizes the development and applications of the atom-bond electronegativity equalization fluctuating charge force field model, ABEEM/MM, in the investigations of ion hydration, metalloproteins and ion-DNA bases systems. Based on high-level quantum chemistry calculations, the parameters were optimized and the molecular potential functions were constructed and applied to studies of structures, activities, energetics, and thermodynamic and kinetic properties of these ion-containing sys- tems. The results show that the performance of ABEEM]MM is generally better than that of the common force fields, and its accuracy can reach or approach that of the hlgh-level ab initio MP2 method. These studies provide a solid basis for further investigations of ion selectivity in biomolecular systems, the structures and properties of metalloproteins and other related ion-containing systems.

Hydration of iodine adsorbed on the Au(111) surface

The hydration of halogens has been widely researched because of its close relation with the water desalination and biochemical reactions.In this work,by a combination of scanning tunneling microscopy and X-ray photoelectron spectroscopy,we have explored the hydration process of iodine via the Eley-Rideal process on the Au(111)surface.Moreover,the hydration process of iodine with the presence of the NiPc self-assembled network as a template has also been investigated,where the stepwise hydration of iodine at room temperature can be visualized on Au(111).