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• W2072609376 abstract "The X-ray crystal structure of [Li−C⋮C−SiMe2−C6H4−OMe]6 (14)6 features nearly symmetric π-interactions between the lithium ions and the acetylide anions (Li1−Cβ = 2.353(9) Å, Li1−Cα = 2.292(9) Å). These π-contacts are facilitated by the chelating o-anisyl methoxy groups (Li1−Cα−Cβ = 77.6(4)°, Li1−O1 = 2.169(9) Å). The Li−Cα distances in the (LiCα)6 core of (14)6 differ significantly (Li1α−Cα = 2.132(9) Å, Li1b−Cα = 2.205(11) Å). This Li−Cα distance differentiation is unique in organolithium hexamers, and is due to Li(C⋮C−R) “side-on-π” and “end-on-σ” contacts, as is shown computationally in H−C⋮C−Li(LiH)2 (20). A second X-ray crystal structure, [Li−O−CMe2−C⋮C−H]6 (22)6, reveals electrostatic π-interactions between the lithiums in the (LiO)6 core and the nonmetalated acetylene groups (Li1−C2 = 2.443(5) Å, Li1−C3 = 2.749(6) Å). These Li−C π-contacts shorten upon acetylene lithiation, as is shown computationally in Li−O−CH2−C⋮C−(H/Li) (24-H/Li). Additional computations reveal that the π-interactions in (HC⋮C)M2H (26-Li-Cs) complexes (modelling oligo- and polymeric M−C⋮C−R) are weak (only 0.7 kcal/mol for Li), but substantial in M+(H−C⋮C−H) (27-Li-Cs) species (20.2 kcal/mol for Li+). In 26-Li-Cs, the π-contacts increase the C⋮C bond lengths slightly (0.005 Å for Li) and lower the C⋮C stretching frequencies (33 cm-1 for Li), they polarize charge density from Cα toward Cβ and hence result in counterion-induced charge delocalizations. The degrees of π-interactions both in (26-Li-Cs) and in (27-Li-Cs) decrease with increasing size of the alkali cations." @default.
• W2072609376 created "2016-06-24" @default.
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• W2072609376 date "1997-02-01" @default.
• W2072609376 modified "2023-10-11" @default.
• W2072609376 title "Alkali Metal Cation π-Interactions in Metalated and Nonmetalated Acetylenes: π-Bonded Lithiums in the X-ray Crystal Structures of [Li−C⋮C−SiMe₂−C₆H₄−OMe]₆ and [Li−O−CMe₂−C⋮C−H]₆ and Computational Studies" @default.
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• W2072609376 doi "https://doi.org/10.1021/ja9622517" @default.
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