期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 11, 期 20, 页码 5945-5959出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200500414
关键词
aromaticity; ELF (electron localization function); liquid ammonia; polyphosphides; structure elucidation
The incongruent solvation of (M4P6)-P-I species (M-I = K, Rb, Cs) in liquid ammonia leads to a broad variety of polyphosphides such as P-7(3-), P-11(3-), and the putatively aromatic P-4(2-) and P-5(-), which we investigated by using NMR spectroscopy and single-crystal X-ray structure analysis. The structures of Cs(2)P(4)(.)2NH(3), (K@[18]crown-6)(3)-K-3(P-7)(2)(.)10NH(3), Rb(3)P(7)(.)7NH(3), and (Rb@[18]crown-6)(3)P-7.6NH(3) are discussed and compared. The electron localization function ELF is used in a comparison of the chemical bonding of various phosphorus species. The variances of the basin populations provide a well-established measure for electron delocalization and therefore aromaticity. While comparable variance is calculated for P-4(2-) and P-5(-) it is observed in the lone pairs rather than in the basin populations of the bonds as in the prototypical aromatic hydrocarbons such as benzene or the cyclopentadienide anion. For this behavior, the term lone pair aromaticity is proposed.
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