Experimental and Computational Study on the Structure and Properties of Herz Cations and Radicals: 1, 2, 3-Benzodithiazolium, 1, 2, 3-Benzodithiazolyl, and Their Se …

AY Makarov, F Blockhuys, IY Bagryanskaya…

Index: Makarov, Alexander Yu.; Blockhuys, Frank; Bagryanskaya, Irina Yu.; Gatilov, Yuri V.; Shakirov, Makhmut M.; Zibarev, Andrey V. Inorganic Chemistry, 2013 , vol. 52, # 7 p. 3699 - 3710

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Abstract

A combined experimental and computational study on the structure and properties of the archetypal Herz cations and radicals and their Se congeners was performed. These species were found to be delocalized systems featured by cyclic π-conjugation (the cations are 10π- electron aromatics). Replacement of S by Se leads to a limited perturbation of their molecular and electronic structures. Calculated dimers of the radicals in various mutual ...