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2 groups at both ends of the molecular cage, and a positive charge is added to either of these two groups. As a consequence, an "electronic" hole created in the model structure turns out to be located closer to the σ-bonded cage spacer than a hole in a real wire. Because of the latter circumstances, the obtained values of the electron-transfer matrix element can be larger in comparison with V for cages linked to a large π-conjugated unit. More precise calculations of this quantity are currently in progress.
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eq value because of the higher degree of conformational disorder.
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166
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0038643018
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note
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2b
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