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• W2052525478 endingPage "922" @default.
• W2052525478 startingPage "913" @default.
• W2052525478 abstract "Oligomers of methyllithium and tert-butyllithium (RnLin, n = 1−4; R = Me, t-Bu) as well as phenyllithium (PhnLin, n = 1,4) have been studied by using density functional theory (DFT). Possible conformers of methyllithium and tert-butyllithium oligomers were optimized at the B3LYP/6-31+G* level, and relative energies were evaluated at the B3LYP/6-311+G(2d,p)+ZPC//B3LYP/6-31+G* level. Optimized geometric parameters of MeLi and t-BuLi tetramers are in good agreement with available experimental and previous computational results. Atomic charges from natural population analysis (NPA) indicate that Li−C bonds show dominant ionic character for methyl, tert-butyl, and phenyllithium oligomers. Comparison of atomic charges among the oligomers indicates that lithium charges are almost independent of the size of the oligomer or the identity of the ligand. NBO second-order perturbation energy analyses for the Td geometries of methyllithium and tert-butyllithium tetramers indicate that the hyperconjugative interaction (σ(C−H) → σ*(Li)) favors the eclipsed conformer relative to the staggered conformer. In particular, t-Bu4Li4 shows significant contribution to the hyperconjugative interaction from Cβ−H bonds as well as Cα−Cβ bonds. On the other hand, the phenyllithium tetramer prefers a staggered orientation of the phenyl ring to the C−Li bond due to similar hyperconjugative interactions in both orientations. Aggregation energies, computed at the B3LYP/6-311+G(2d,p)+ZPC//B3LYP/6-31+G* level, for the tetramers of methyllithium, t-butyllithium, and phenyllithium are −124.4, −108.6, and −117.2 kcal/mol, respectively." @default.
• W2052525478 created "2016-06-24" @default.
• W2052525478 creator A5022776841 @default.
• W2052525478 creator A5040717369 @default.
• W2052525478 creator A5042558079 @default.
• W2052525478 date "2000-12-21" @default.
• W2052525478 modified "2023-10-16" @default.
• W2052525478 title "Density Functional Calculations of Methyllithium, <i>t</i>-Butyllithium, and Phenyllithium Oligomers: Effect of Hyperconjugation on Conformation" @default.
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• W2052525478 doi "https://doi.org/10.1021/jp003345c" @default.
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