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|Title:||Electrocyclic ring opening of 3,4-dihydro-1 ,2,4-triazine: An AM1 study of kinetic control exerted by a nitrogen lone pair|
|Authors:||Pal, Pankaj K|
|Abstract:||AM1 calculations on the title reaction show that it is endothermic and proceeds thermally via two paths leading to two different isomers of the acyclic product. The path along which the lone pair of the N involved in the breaking C-N bond rotates inward has an energy barrier 5.1 kcal mol-1 lower than the one where the N lone pair rotates outward. The kinetically preferred path yields the energetically higher isomer of H2C=N-N=C(H)-C(H)=NH.|
|Appears in Collections:||IJC-A Vol.41A(11) [November 2002]|
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