From new simple aliphatic to aromatic heterocycles built from 2-chloroethylisocyanate

Abstract

New routes for gas phase thermal reactions of 2-chloroethylisocyanate are presented. They can be tuned by simply changing the material of the reactor and the temperature. Many interesting products are formed, including pyrazines and novel imidazolidine-2-ones. A comprehensive analysis that included high level ab-initio calculations has been carried out. Beyond the general agreement found with experimental results, the most relevant information is that, irrespective of the material of the reactor, all the products can be explained through a common unique key intermediate.