synthesis and theoretical study of a new type of pentacyclic bis-benzothiazolium compound合成和理论研究的一种新型的五环的bis-benzothiazolium化合物.pdfVIP

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synthesis and theoretical study of a new type of pentacyclic bis-benzothiazolium compound合成和理论研究的一种新型的五环的bis-benzothiazolium化合物.pdf

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synthesis and theoretical study of a new type of pentacyclic bis-benzothiazolium compound合成和理论研究的一种新型的五环的bis-benzothiazolium化合物

Molecules 2002, 7, 534-539 molecules ISSN 1420-3049 Synthesis and Theoretical Study of a New Type of Pentacyclic bis-Benzothiazolium Compound Pavol Zahradnik* and Radovan Buffa Faculty of Natural Sciences, Comenius University, Mlynska dolina CH-2, SK-842 15, Bratislava, Slovakia. Tel. +421 7 * Author to whom correspondence should be addressed; e-mail: zahradnik@fns.uniba.sk Received: 10 June 2002; in revised form: 29 July 2002 / Accepted: 30 July 2002 / Published: 31 July 2002 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. Introduction Many 2-substituted benzothiazole derivatives are reported to possess a broad spectrum of biological activities [1]. When quaternized to benzothiazolium salts, these compounds are especially active as antimicrobial [2], antihelmintic [3] and antineoplastic agents [4]. We are particularly interested in the study of the antimicrobial 3-alkylbenzothiazolium salts substituted at the 2-position by a conjugated fragment [5-7]. In this work we present the synthesis and theoretical study of a new type of pentacyclic benzothiazolium