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Molecules 2002, 7(7), 534-539; doi:10.3390/70700534
Article

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

*  and
Faculty of Natural Sciences, Comenius University, Mlynska dolina CH-2, SK-842 15, Bratislava, Slovakia
* Author to whom correspondence should be addressed.
Received: 10 June 2002 / Revised: 29 July 2002 / Accepted: 30 July 2002 / Published: 31 July 2002
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Abstract

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.
Keywords: Bis-benzothiazolium salt; quantum chemical calculations; AM1; isomer structures; isodesmic reactions Bis-benzothiazolium salt; quantum chemical calculations; AM1; isomer structures; isodesmic reactions
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Zahradnik, P.; Buffa, R. Synthesis and Theoretical Study of a New Type of Pentacyclic bis-Benzothiazolium Compound. Molecules 2002, 7, 534-539.

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