Theoretical computations give new insights into the energetic, geometric, and magnetic properties of highly reactive o ‐benzyne. Comparisons with experimental NMR data for the species trapped in a hemicarcerand agree best for the geometry optimized at the Becke3LYP/6‐311 + G ** density functional level, which has more acetylenic (cyclohexa‐3,5‐dienyne) than cumulenic character.
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Jiao et al. (1997) studied this question.
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