Software Technology for Translation of Reaction Conditions

Other examples of scale-up involved a triphenylphosphine-free one-pot Wittig olefination, a one-step three-component synthesis of imidazo annulated pyridine and a metal-catalyzed Suzuki coupling. Kappe and co-workers also recently transferred conditions for reactions originally performed on a small scale with a mono-modal system, to scale-up by parallel synthesis in a multimodal batch reactor [13]. Typically, the scale-up was 100-fold, from 1 mmol examples included Biginelli condensations, Heck and Negishi couplings, and Diels-Alder cycloadditions with gaseous reactants. 

Traditional methods for organic synthesis mostly involve glass reaction vessels operated at atmospheric pressure or below. Routine use of such equipment has meant that for the past one and a half centuries, modest temperatures and lengthy times have become the normal reaction conditions for established processes. Statistics obtained by literature searching for reaction conditions support that contention [43]. Work with the microwave reactors, however, has demonstrated clearly 

To elaborate, by starting with data from only a single experiment (reference data) for the reaction in question (e.g. 43% yield in 3 h at 78 °C), the developed software could estimate the time expected to give any specified yield, between 5 and 95%, for that reaction at the same temperature. Alternatively, different conditions of time (between 0.1 and 10 min) and temperature (between 0 and 270 °C) that would be expected to return any nominated yield or conversion between 5 and 95% could be calculated. Starting with the aforementioned set of reference data for the subject reaction (43% yield in 3 h at 78 °C), it could be estimated, for exam- 

For any specific reaction, a calculation requires one set of experimentally determined reference data vith regard to temperature, time, yield or conversion, along with the desired reaction temperature or time and yield or conversion a total of three experimentally established and two requested items of data [43]. The software can then estimate the one remaining unknown, from time, temperature, yield, or conversion. 

The MBR and CMR are portable, multi-purpose and self-contained, features that could become increasingly important in this regard. Their rapid throughput capabilities and the materials of constmction enable easy cleaning for re-use and promote short turnaround times. Safety advantages include control and method of 

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