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more..
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19
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68149099606
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note
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13) that the reaction of 2,3-diphenyl-5,6-dihydropyrazine (1a) with diethyl fumarate gave the diethyl 3,4-diphenyl- 2,5-diazabicyclo[2.2.2]oct-2-ene-7,8-dicarboxylate via the [4+2]-cycloaddition of the [1,5]-sigmatropic rearrangement product (1a') of 1a.
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68149101463
-
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note
-
Inspection of the geometries of the complexes calculated by the B3LYP/6-31G(d) method indicates that the phenyl group is rotated by 55° out of the plane of C=N bond in which the anti OC is less stable by 5.14 kcal/mol than the syn OC.
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-
-
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26
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68149165470
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MOS-F (V5.0A), AM1 and PM5 calculations were performed using Fujitsu Ltd., Tokyo, Japan
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MOS-F (V5.0A), AM1 and PM5 calculations were performed using MOPAC2002 ver. 1.00, Fujitsu Ltd., Tokyo, Japan, 2001.
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31
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