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- W2022357515 abstract "The results of CNDO/2 calculations have been used to determine the equilibrium geometry for allyllithium which is predicted to be a non-planar “bridge” structure. The lowest energy configuration (LEC) is described in molecular orbital terms which stress the importance of the lithium's position in permitting it to utilize all its valence orbitals in bonding with the allyl moiety. Charge densities, the theoretical dipole moment, and variations of configurations are discussed in relation to the spectroscopic measurements of allyllithium. Utilizing the geometry of the allyllithium monomer (LEC), a proposed dimer configuration is reported which is in feasible agreement with the experimental aggregation properties. The solvent interactions were considered by utilizing two molecules of ammonia as the electron donor with allyllithium. The results of the calculations predict that the solvation of the lithium by ammonia increases the allyllithium fragment separation with concomitant changes in the electron densities and bonding populations." @default.
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- W2022357515 date "1974-10-01" @default.
- W2022357515 modified "2023-09-26" @default.
- W2022357515 title "Electronic structure and bonding of allyllithium" @default.
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- W2022357515 doi "https://doi.org/10.1016/s0022-328x(00)90549-7" @default.
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