Simulating Chemical Reactions in Ionic Liquids Using QM/MM Methodology
نویسندگان
چکیده
منابع مشابه
Catalytic reactions in ionic liquids.
The chemical industry is under considerable pressure to replace many of the volatile organic compounds (VOCs) that are currently used as solvents in organic synthesis. The toxic and/or hazardous properties of many solvents, notably chlorinated hydrocarbons, combined with serious environmental issues, such as atmospheric emissions and contamination of aqueous effluents is making their use prohib...
متن کاملProtease-Catalyzed Synthetic Reactions in Ionic Liquids
Enzymes are very effective and biodegradable catalysts, and act under mild conditions such as room temperature, atmospheric pressure, and around pH 7. Consequently, the applications of enzymes to the organic synthesis have extensively been studied from the standpoint of the development of sustainable synthetic processes (Truesdell, 2005). Enzymes exhibit the high activity and specificity not on...
متن کاملModeling and Simulating Chemical Reactions
Many students are familiar with the idea of modeling chemical reactions in terms of ordinary differential equations. However, these deterministic reaction rate equations are really a certain large-scale limit of a sequence of finer-scale probabilistic models. In studying this hierarchy of models, students can be exposed to a range of modern ideas in applied and computational mathematics. This a...
متن کاملOn the chemical stabilities of ionic liquids.
Ionic liquids are novel solvents of interest as greener alternatives to conventional organic solvents aimed at facilitating sustainable chemistry. As a consequence of their unusual physical properties, reusability, and eco-friendly nature, ionic liquids have attracted the attention of organic chemists. Numerous reports have revealed that many catalysts and reagents were supported in the ionic l...
متن کاملEfficient Sustainable Tool for Monitoring Chemical Reactions and Structure Determination in Ionic Liquids by ESI-MS
An easy and convenient procedure is described for monitoring chemical reactions and characterization of compounds dissolved in ionic liquids using the well-known tandem mass spectrometry (MS/MS) technique. Generation of wastes was avoided by utilizing an easy procedure for analysis of ionic liquid systems without preliminary isolation and purification. The described procedure also decreased the...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2014
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp507967z