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[15] All possible rotational isomers were tested as initial structures of comp A. and comp B, and the geometries were fully optimized at HF/6-31+G(d) level. For each calculation, the structures were converged to four different stable structures, among which only the relevant ones are shown, here. The transition structures with one imaginary vibration were characterized by frequency calculation, at the same calculation level. The energies are not corrected with zero-point energies.
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