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0343228454
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13C NMR which prevented the accurate integration of C5.
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25
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0342358880
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note
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A fourth regioisomeric transition structure in which N2 is anti to C4 was higher in energy (5.4 kcal/mol at the Becke3LYP level) and was not considered further.
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28
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0024841752
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with Becke3LYP frequencies scaled by 0.9614
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The calculations used the program QUIVER (Saunders. M.; Laidig, K. E.; Wolfsberg, M. J. Am. Chem. Soc. 1989, 111, 8989) with Becke3LYP frequencies scaled by 0.9614 (Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502).
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The calculations used the program QUIVER (Saunders. M.; Laidig, K. E.; Wolfsberg, M. J. Am. Chem. Soc. 1989, 111, 8989) with Becke3LYP frequencies scaled by 0.9614 (Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502).
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0342793906
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40
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0025002480
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0029964954
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2 (using data from ref 33) shows no significant curvature. Therefore tunneling in the formation of the ene product is unlikely to account for the large curvature seen in Figure 5
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2 (using data from ref 33) shows no significant curvature. Therefore tunneling in the formation of the ene product is unlikely to account for the large curvature seen in Figure 5.
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