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Electronic structure and physical chemical properties of cyclohexapyridine, hexaazakekulene, and their clathrates with cyclopropenyl cation

✍ Scribed by Yu. B. Vysotskii; E. Yu. Balabanov; M. M. Mestechkin; O. I. Kachurin

Publisher: Springer US
Year: 1989
Tongue: English
Weight: 544 KB
Volume: 25
Category: Article
ISSN: 0009-3122
DOI: 10.1007/bf00479618

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✦ Synopsis

In the framework of the PPP [Pariser-Parr-Pople] method, the existence of a new class of clathrates, "aromatic in aromatic," has been shown to be possible for nitrogen-containing, aromatic macroheterocycles. Calculated values also agree well with the available experimental data for the energies of the lowest singlet-singlet and singlet-triplet transitions, the chemical shifts of protons and I~C nuclei, the electric polarizability, and the diamagnetic susceptibility. An aromaticity scale is given for the systems studied.

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