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We have carried out a theoretical investigation of the methyl alkali metals CH3M with M=Li, Na, K and Rb using density functional theory (DFT) at the BP86/TZ2P level. Our purpose is to determine how the structure and thermochemistry (e.g., C–M bond lengths and strengths) of these organoalkali metal compounds depend on the metal atom, and to understand the emerging trends in terms of quantitative...
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