A comprehensive model has been developed for calculating the thermal conductivity of aqueous, nonaqueous, and mixed-solvent electrolyte systems ranging from dilute solutions to fused salts or pure solutes. The model consists of a correlation for calculating the thermal conductivity of solvent mixtures and a method for predicting the effect of electrolyte components. The thermal conductivity of ...

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In this paper the role of the solvent in the formation of the charge-separated excited state of 9,9'-bianthryl (BA) is examined by means of mixed molecular mechanical/quantum mechanical (QM/MM) calculations. It is shown that in weakly polar solvents a relaxed excited state is formed with an interunit angle that is significantly smaller than 90 degrees . This relaxed excited state has a consider...

Charge-transfer-to-solvent (CTTS) reactions represent the simplest possible electron-transfer reaction. One of the reasons that such reactions have become the subject of recent interest is that transfer of a CTTS electron from an atomic anion to the solvent involves only electronic degrees of freedom, so that all the dynamics involved in the reaction are those of the solvent. Thus, CTTS reactio...

In the title mixed solvate, [Au(2)Fe(C(17)H(14)P)(2)Cl(2)]·CHCl(3)·0.5CH(3)(CH(2))(4)CH(3), the hexane solvent mol-ecule is disposed about an inversion centre. The Au atoms exist within nearly ideal linear coordination defined by P,Cl-donor sets, and when viewed down the P⋯P axis the Au atoms are gauche to each other. In the crystal structure, the chloro-form solvent mol-ecule is associated wit...

A comprehensive model has been developed for calculating the viscosity of aqueous or mixed-solvent electrolyte systems ranging from dilute solutions to fused salts. The model incorporates a mixing rule for calculating the viscosity of solvent mixtures and a method for predicting the effect of finite electrolyte concentrations. The mixing rule represents the viscosity of multi-component solvent ...