Synthesis and Theoretical Study of a New Type of Pentacyclic bis-Benzothiazolium Compound

The synthesis of a new type of pentacyclic benzothiazolium compound -6,13-dihydropyrazino[2,1-b:5,4-b′]bis(1,3-benzothiazole)-7,14-diiumdibromide (2), is reported. Compound 2 was prepared by dimerization of 2-(bromomethyl)benzothiazole. Quantum chemical calculation studies have been carried out on the structures of possible isomers of 2, as well as the products of its deprotonation reactions.