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If the POAV angle a at C(5) is defined as 2 pπ-C(5)-C(6) = 2pπ-C(5)-C(1) = 2pπ-C(5)-C(4), then the pyramidalization angle is given by -90°; a similar definition applies to the pyramidalization angle at C(6). etc. For the POAV method, see
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If the POAV angle a at C(5) is defined as 2 pπ-C(5)-C(6) = 2pπ-C(5)-C(1) = 2pπ-C(5)-C(4), then the pyramidalization angle is given by -90°; a similar definition applies to the pyramidalization angle at C(6). etc. For the POAV method, see R. C. Haddon, Arc. Chem. Res. 1988, 21, 243.
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The total strain energy of 1 was evaluated in ref. [3] from partially optimized energies from other sources, which turned out to be seriously in error
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The total strain energy of 1 was evaluated in ref. [3] from partially optimized energies from other sources, which turned out to be seriously in error.
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-1) because it covers other energy contributions beside π delocalisation effects
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-1) because it covers other energy contributions beside π delocalisation effects.
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