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These populations have been obtained using the ΔG value of 0.18 kcal/mol, provided by the DFT calculations. With this energy difference, the populations become 66 and 33% at -133° C, in excellent agreement with some variable-temperature NMR measurements (see Figure 16 of Supporting Information). The same analysis provides an energy of activation for the P/M interconversion of about 9 kcal/mol (see Figure 16 of Supporting Information).
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These populations have been obtained using the ΔG value of 0.18 kcal/mol, provided by the DFT calculations. With this energy difference, the populations become 66 and 33% at -133° C, in excellent agreement with some variable-temperature NMR measurements (see Figure 16 of Supporting Information). The same analysis provides an energy of activation for the P/M interconversion of about 9 kcal/mol (see Figure 16 of Supporting Information).
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