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Feng Y.,Tianjin University | Xie C.,Tianjin Key Laboratory for Modern Drug Delivery and High Efficiency | Yang C.,Tianjin University | Gong J.,Tianjin Key Laboratory for Modern Drug Delivery and High Efficiency
Industrial and Engineering Chemistry Research | Year: 2014

This article evaluates the accuracy and applicability of three of the most common solubility models (i.e., Jouyban-Acree, NRTL-SAC, and COSMO-RS) in prediction of androstenedione (AD) solubility in binary mixtures of methanol + water and ethanol + water. The solubilities were measured from (275 to 325) K using medium-throughput experiments and then well represented mathematically by modified Apelblat and CNIBS/Redlich-Kister equations. The computational results show that AD solubility decreases monotonically with increasing water concentration in methanol + water mixtures, but it has a maximum at 0.15-0.30 mole fraction of water in the ethanol aqueous solution. Moreover, the performance of three solubility prediction models in this particular case was compared to identify the advantages and disadvantages of each model. The overall average relative deviation (ARD) for solubility prediction is 4.4% using Jouyban-Acree model, while it is 18.3% with NRTL-SAC model. Surprisingly, COSMO-RS model in combination with reference solubility achieves a good performance for solubility prediction in mixed solvents, including the prediction of synergistic effect of solvents, with overall ARD of only 4.9%. © 2014 American Chemical Society.


Yu Q.,Tianjin University | Yu Q.,Tianjin Key Laboratory for Modern Drug Delivery and High Efficiency | Hu L.,Tianjin University | Hu L.,Tianjin Key Laboratory for Modern Drug Delivery and High Efficiency | And 6 more authors.
Angewandte Chemie - International Edition | Year: 2015

A Ru-catalyzed direct C?H activation/meta-bromination of arenes bearing pyridyl, pyrimidyl, and pyrazolyl directing groups has been developed. A series of bromo aryl pyridines and pyrimidines have been synthesized, and further coupling reactions have also been demonstrated for a number of representative functionalized arenes. Preliminary mechanistic studies have revealed that this reaction may proceed through radical-mediated bromination when NBS is utilized as the bromine source. This type of transformation has opened up a new direction for the radical non-ipso functionalization of metal with regard to future C?H activation development that would allow the remote functionalization of aromatic systems. © 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.


Liu W.,Tianjin University | Liu W.,Tianjin Key Laboratory for Modern Drug Delivery and High Efficiency | Yu Q.,Tianjin University | Yu Q.,Tianjin Key Laboratory for Modern Drug Delivery and High Efficiency | And 6 more authors.
Chemical Science | Year: 2015

An efficient synthesis of dihydro-isoquinolines via a Pd-catalyzed double C-H bond [a C(sp2)-H and a C(sp3)-H bond] activation/annulation (CHAA) reaction is presented. This methodology features a short reaction time, high atom economy (loss of H2O only) and the formation of a sterically less favoured tertiary C-N bond. This fast (30 min) and environmentally benign radical C-H activation approach has demonstrated the potential direction for the future design/development of fast and efficient C-H direct functionalization processes. ©2015 The Royal Society of Chemistry.

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