Computer simulation of asymmetric transformations |
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| Institution: | 1. Fraunhofer Institute for Process Engineering and Packaging, Department of Process Development for Plant Raw Materials, Giggenhauser Str. 35, 85354 Freising, Germany;2. TU Dortmund University, Department of Faculty of Biochemical and Chemical Engineering, Laboratory of Biochemical Engineering, Emil-Figge-Straße 66, 44227 Dortmund, Germany;1. Department of Chemical Engineering, Annamalai University, Annamalainagar 608002, Tamilnadu, India;2. Department of Chemical Engineering, Sohar University, Sohar, Oman;1. Chemical Biology Unit, Division of Organic Chemistry, CSIR-National Chemical Laboratory, Dr. Homi Bhabha Road, Pune 411008, India;2. CSIR-Institute of Genomics and Integrative Biology, Mall Road, New Delhi 110007, India;1. Joint BSC-CRG-IRB Research Program in Computational Biology, Barcelona Supercomputing Center, 08034 Barcelona, Spain;2. Department of Medicinal Chemistry, CVMD iMed, AstraZeneca, S-43183 Mölndal, Sweden;3. Institució Catalana de Recerca i Estudis Avançats (ICREA), Passeig Lluís Companys 23, E-08010 Barcelona, Spain;1. Institute of Bioengineering, Department of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, PR China;2. College of Life Science, Department of Chemistry Material, Huzhou University, Huzhou 313000, PR China |
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| Abstract: | In order to obtain the best strategy for organic synthesis, the simulation of the reaction course can be helpful. In this letter we present a facile mathematical system for the simulation of the reaction course based on the reaction kinetics. Reaction courses are described and displayed easily by dividing the whole process into several small intervals. Exemplarily this is demonstrated for kinetic resolutions and desymmetrizations. The Microsoft® Excel tables used for these simulations are available herein. |
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