Di-2-pyridyl ketone in lanthanide(III) chemistry: Mononuclear and dinuclear erbium(III) complexes

The use of di-2-pyridyl ketone ((py)2CO)/SCN_ ‘‘blend’’ in erbium(III) chemistry has yielded mononuclear and dinuclear complexes. The ErIII/SCN_/(py)2CO reaction mixture in alcohols (MeOH, EtOH) gives complexes [Er(NCS)3{(py)2C(OR)(OH)}3] (R = Me (1), Et (2)), where (py)2C(OR)(OH) is the neutral hemiacetal derivative of (py)2CO. Incorporation of hydroxides in the methanolic reaction system leads to the isolation of [Er2(NCS)3{(py)2C(OMe)O}3(MeOH)] (3).

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Structure and photophysical behavior of 2,2-bipyrimidine/lanthanide

The photophysical behavior of 2,2-bipyrimidine has been studied alone and in the presence of several lanthanide or other metal ions. This substance, which is employed as bridging ligand in homo- and hetero-dinuclear complexes, can form stable complexes with luminescent lanthanide ions like Eu3+ and Tb3+. Complexes precipitated from common solvents are crystalline with a structure that consists of discrete, centrosymmetric dinuclear entities with a planar ligand configuration.

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Predictions for molecular hydrogen adsorption in microporous carbons via molecular dynamics simulations and a suggestion for a hydrogen storage medium

This work aims at resolving the discrepancy between theoretical predictions on the physical adsorption of molecular hydrogen on carbonaceous solids, by exploiting molecular dynamics simulations of the adsorption process. In continuance of our previous work, three models were constructed for the depiction of the microporous carbonaceous structure.

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Molecular Dynamics study of hydrogen adsorption in microporous carbonaceous materials and the effect of oxygen functional groups

This work investigates the adsorption of hydrogen into microporous carbonaceous adsorbents via the use of Molecular Dynamics simulations at atomic scale. Different 3D models of known carbonaceous structures were built with HyperChem computational chemistry package, and the adsorption process was investigated at nano sec time scale. The effects of different pore sizes, shapes and temperatures were revealed. Minimum pore sizes for adsorption initiation was identified at 5.5A. This results also suggests manufacturing details for separation membranes and hydrogen storage media based on physisorption.

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Alteration of graphene based slit pores and the effect on hydrogen molecular adsorption: a simulation study

Molecular Dynamics study of Hydrogen physisorption on altered [modified] graphene based carbonaceous microporous solids. A sophisticated approach to investigate the effect of changes in the micro structure of graphene surfaces on hydrogen adsorption at a wide range of temperatures. Investigations included both chemical and structural modifications of the microporous solid adsorbent. Work has been published into 'Microporous and Mesoporous materials'.

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