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Nendel et al. (ref 5b) report a shallow biradical minimum with (U)-B3LYP/6-31G* that disappears at the (4,4)-CASSCF/6-31G* level with ZPE correction using DFT frequencies.
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0011638512
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note
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A very shallow minimum lies near (0, 180) at an energy 4.45 kcal/ mol below TS13, with a structure that deviates from (0, 180) by a 5° conrotatory double rotation. The ZPE-corrected barrier to conrotatory cyclization is 0.1 kcal/mol.
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33
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0011628648
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note
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Table S7 of the Supporting Information gives information on trajectories that proceed through an anti biradical conformation. The product yields and ratios are grouped according to trajectories that do, and those that do not, proceed via an anti conformation.
-
-
-
-
45
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0011574029
-
-
note
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Constant angular velocity is rigorously expected only for free rotation of a symmetric group like methyl, for which the reduced moment of inertia does not depend on the torsion angle.
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