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1.
The magnetic properties of Cu(2)(dca)(4)(2,5-me(2)pyz) have been reexamined. The extended structure of Cu(2)(dca)(4)(2,5-me(2)pyz) can be viewed in terms of Cu(2)(2,5-me(2)pyz)(4+) dimer units interconnected via mu(1,5)-dca ligands. The bulk magnetic susceptibility chi(T) and the isothermal M(H) of Cu(2)(dca)(4)(2,5-me(2)pyz) are shown to be well described by an isolated dimer model. This finding was confirmed by carrying out a spin dimer analysis based on tight-binding calculations, which shows that the 2,5-me(2)pyz ligand provides a substantial spin exchange interaction between the Cu(2+) ions while the dca ligands do not. 相似文献
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An experimental study of the thermal decomposition of a β‐hydroxy alkene, 3‐methyl‐3‐buten‐1‐ol, in m‐xylene solution, has been carried out at five different temperatures in the range of 513.15–563.15 K. The temperature dependence of the rate constants for the decomposition of this compound in the corresponding Arrhenius equation is given by ln k (s?1) = (25.65 ± 1.52) ? (17,944 ± 814) (kJ·mol?1)·T?1. A computational study has been carried out at the M05–2X/6–31+G(d,p) level of theory to calculate the rate constants and the activation parameters by the classical transition state theory. There is a good agreement between the experimental and calculated rate constants and activation Gibbs energies. The bonding characteristics of reactant, transition state, and products have been investigated by the natural bond orbital analysis, which provides the natural atomic charges and the Wiberg bond indices. Based on the results obtained, the mechanism proposed is a one‐step process proceeding through a six‐membered cyclic transition state, being a concerted and slightly asynchronous process. The results have been compared with those obtained previously by us (Struct Chem 2013, 24, 1811–1816) for the thermal decomposition of 3‐buten‐1‐ol, in m‐xylene solution. We can conclude that in the compound studied in this work, 3‐methyl‐3‐buten‐1‐ol, the effect of substitution at position 3 by a weakly activating CH3 group is the stabilization of the transition state formed in the reaction and therefore a small increase in the rate of thermal decomposition. 相似文献
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Abstract Due to the wide use of polymers in medicine, researchers are required to solve a very important problem–to understand the interaction between materials of nonphysiological origin and the surrounding biological liquids, and tissues, particularly blood. 相似文献
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The strong and the weak tail dependence coefficients are measures that quantify the probability of conjoint extreme events
of two random variables. Whereas formulas for both tail dependence coefficients exist for the Gaussian and Student t distribution,
only the strong tail dependence coefficient is known for their super-model, the elliptical generalized hyperbolic distribution,
which is extremely popular in finance (see Schmidt 2003). In this work we derive a simple expression for the corresponding weak tail dependence coefficient using the mixture representation
of the elliptical generalized hyperbolic distribution. 相似文献
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Andrzej Graja Iwona Olejniczak Boles?aw Barszcz John A. Schlueter 《Central European Journal of Physics》2009,7(4):663-667
Infrared and Raman investigations of two phases of bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) based organic conductors
with the same CF3CF2SO3− anion: β′-(BEDT-TTF)2CF3CF2SO3 and δ′-(BEDT-TTF)2CF3CF2SO3, are shortly reviewed and compared with the most typical infrared properties of the family of (BEDT-TTF)2RR′SO3 organic conductors, where R = SF5, CF3, and R′ are CH2, CF2, CHF, CHFCF2, and CH2CF2. The role of the molecular structur and spatial organization of the counterions is discussed.
Presented at 2-nd International Conference on Functional Materials and Devices, ICFMD 2008, June 16–19, 2008, Kuala Lumpur,
Malaysia 相似文献
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