Add time:09/29/2019         Source:infona.pl

Each of the isomers of phenalene (cas 203-80-5), 1H-, 2H-, 3aH-, and 9bH-phenalene, as well as the cation, neutral radical, and anion in the phenalenyl system, have been examined at the Hartree–Fock 6-31G(d) and the density functional B3LYP/6-31G(d) levels of theory. The structures and properties of the phenalenes were determined as both singlets and triplets. While the data indicate that both the 9bH- and the 1H-isomer will exist as ground state singlets, the 2H- and 3aH-phenalenes are predicted to exist as ground state triplets; only the synthesis of the 1H-isomer has been reported in the literature. Structurally, 1H- and 2H-phenalene are planar systems, 3aH- and 9bH-phenalene are non-planar systems puckered at the saturated carbon, and the cation, neutral radical, and anion of phenalenyl are planar D 3h systems.

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