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Paths of the Kolbe–Schmitt reaction were investigated by the use of RB3LYP/6-311(+)G(d,p) density functional theory calculations. In a monomer model composed of C6H5O−, Na+ and CO2 affording sodium salicylate [C6H4(OH)CO2−Na+], a proton-shift step (Z Naturforsch 57a:812, 2002) was found to have an unrealistically large activation energy. In consideration of the phenol volatilization in the Kolbe’s...
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