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note
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α is defined as the angle between C8, the midpoint of C9/C13, and the midpoint of C10/C12. β is defined as the angle between C7, C8 and the midpoint between C9/C13.
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31
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2642689157
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The COC bond angle of di-n-propylether as an unstrained reference compound is 118.0° (HF-SCF/SV), i.e. only 1.9° larger than in 3
-
The COC bond angle of di-n-propylether as an unstrained reference compound is 118.0° (HF-SCF/SV), i.e. only 1.9° larger than in 3.
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2642697329
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The molecules are divided into two parts with saturation of the free valencies by hydrogen or methyl groups. For the aromatic system, 1,2,4,5-tetramethylbenzene is used as a reference compound. For the chains di-n-propylether and n-heptane, respectivey, are employed as reference systems. The partial strain energies are then obtained as the energy difference of the reference molecules in the geometries of the optimized cyclophane structures and the completely relaxed systems.
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85085844870
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2·dmol-1 has been calculated for 3 from the DFT/SCI data.
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