A QM-CAMD approach to solvent design for optimal reaction rates

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• 作者：Heiko Struebing ; Stephan Obermeier ; Eirini Siougkrou ; Claire S. Adjiman ; Amparo Galindo ; ^{a.galindo@imperial.ac.uk}
• 关键词：Quantum mechanics ; Computer-aided molecular design ; Surrogate model ; Phase equilibrium ; Kinetics ; Group contribution
• 刊名：Chemical Engineering Science
• 出版年：2017
• 出版时间：23 February 2017
• 年：2017
• 卷：159
• 期：Complete
• 页码：69-83
• 全文大小：1058 K
• 卷排序：159

文摘

Predictive approach to solvent design, including kinetics and phase equilibrium. Combines quantum mechanical calculations with computer-aided molecular design. Promising solvents that maximize the rate of an SN2SN2 reaction identified. Highlights trade-off between rate constant, reactant solubility and solvent density.