Collect. Czech. Chem. Commun. 1996, 61, 597-604

On Some 2,4,6-Triphenylpyridinium 2-Benzimidazolate Inner Salts

Stanislav Böhma, Iveta Ruppertováa, Vladimír Havlíčekb and Josef Kuthana

a Department of Organic Chemistry, Prague Institute of Chemical Technology, 166 28 Prague 6, Czech Republic
b Institute of Microbiology, Academy of Sciences of the Czech Republic, 142 20 Prague 4, Czech Republic


Molecular and electronic structure of the titled inner salts 1a-1c is discussed on the basis of the PM3, AM1 and CNDO/2 calculations. Compounds 1a, 1b and 1c were prepared from 1-(benzimidazol-2-yl)-2,6-diphenyl-4-(4-X-phenyl)pyridinium perchlorates (2a-2c) by chromatography on alumina only in forms of relatively stable clusters with water and solvent molecules. Mass spectra of the prepared substances are discussed.

Keywords: Pyridinium benzimidazolates; PM3 method; Dipole moments calculation.