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51.
Paul Ruelle Michel Buchmann Hô Nam-Tran Ulrich W. Kesselring 《Journal of computer-aided molecular design》1992,6(5):431-448
Summary The thermodynamics of mobile order is applied to predict the aqueous solubility of liquid and solid aliphatic and polycyclic aromatic hydrocarbons. The solubility values are mainly determined by the magnitude of the hydrophobic effect. However, contrary to the solubilities of the alkanes, the solubilities of polycyclic aromatic hydrocarbons in water predicted in absence of solute-solvent hydrogen (H) bonds are systematically too low. This shows the contribution of weak specific interactions between the OH groups and the electrons of the aromatic substances. According to the theory, these interactions are characterized by a stability bility constant Ko which can be derived from solubility data. At 25°C, this constant amounts to 80 cm3/mol, the order of magnitude of which can be explained by the competition of these intermolecular bonds with the rather weak self-association bonds in the secondary chains of water. 相似文献
52.
A new nonlinear optical organic crystal l-tryptophan p-nitrophenol (LTPNP) of dimension 19 mm × 2 mm × 1.5 mm has been grown from an aqueous solution for the first time by slow evaporation technique at ambient temperature. The crystal structure of LTPNP was confirmed by single crystal X-ray diffraction. LTPNP crystallizes in non-centrosymmetric monoclinic system with space group P21. The recorded FTIR spectrum confirms the presence of various functional groups in the grown crystal and confirms the formation of LTPNP. Thermal stability and melting temperature of the LTPNP crystal were identified from TG/DTA analysis. The optical absorption study confirms the suitability of the crystal for device applications. LTPNP exhibits SHG efficiency over 1.7 orders of magnitude higher than that of urea and 4 orders of magnitude higher than that of KDP. 相似文献
53.
V. S. Kushawaha 《光谱学快报》2013,46(10):633-645
An extensive calculation was carried out using the precisely measured value of the Q-band heads and the following molecular constants for the C2π1 2 and the X2σ states, which are responsible for the Green Band System of BaF, were determined. 相似文献
54.
Bound rubber formation was investigated in detail by applying various extraction temperatures (at room temperature, 90°C, and 180°C) and novel treatment methods (ammonia bubbling and sonication). Bound rubbers could be divided into three major components of core shell, primary layer including tightly primary layer and occluded rubber, and secondary layer including connecting filament. Bound rubber content of the core shell was measured by four successive procedures of extraction at room temperature, ammonia bubbling, extraction at 180°C and sonication. Bound rubber content of the tightly primary layer was measured by three successive procedures of extraction at 90°C, ammonia bubbling and sonication. Bound rubber content of the primary layer was measured by two successive procedures of extraction at 90°C and sonication. 相似文献
55.
In several recent investigations dealing with the economic order quantity with permissible delay in payments, the following assumptions are made: 相似文献
56.
《Optimization》2012,61(4):293-316
The paper develops sufficient conditions for controllability and necessary conditions in different forms of the maximum principle for extremal solutions of discrete inclusions. The objective function is assumed to be locally lipschitzian only 相似文献
57.
《Phosphorus, sulfur, and silicon and the related elements》2013,188(10):2107-2110
Alcohols were oxidized to their corresponding carbonyl compounds with KBrO 3 in the presence of silica chloride and wet SiO 2 , in solution and under solvent free conditions. 相似文献
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A series of novel solution-processable small-molecule host materials: 2DPF-TCz, 2SBF-TCz, 27DPF-TCz, and 27SBF-TCz comprising a fluorene monomer as the rigid core and tri-carbazole as the periphery have been designed and synthesized, and their optical, electrochemical, and thermal properties have been fully characterized. The host materials exhibit high glass-transition temperatures (231–310 °C) and high triplet energy levels (2.61–2.73 eV). High-quality amorphous thin films can be obtained by spin-coating the host materials from solutions. It is found that the HOMO level of the host materials can be tuned by linking the tri-carbazole unit to the 2,7 positions of the fluorine core, resulting in appropriate HOMO energy levels (−5.36 to −5.23 eV) for improved hole-injection in the device. Solution-processed blue and green electrophosphorescent devices bases on the developed host materials exhibit high efficiencies of 21.2 and 34.8 cd A−1, respectively. 相似文献