Abstract
AbstractA one‐pot transition‐metal‐free synthesis of pyrrolo‐1,4‐oxazine ensemble in a KOH/DMSO superbasic medium has been developed based on the theoretical evaluation of kinetic (free activation energies) and thermodynamic (thermal effects) characteristics of the individual reaction steps. Possible interconversions of 1‐H‐pyrrol‐2‐ylmethanol and propargyl chloride have been addressed and the probable products of these interactions were predicted by using CBS‐Q//B3 and B2PLYP/6‐311++G**//B3LYP/6‐31+G* quantum‐chemistry approaches. Besides the target product, two other synthetically valuable compounds are synthesized with high selectivity.
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