Secondary Orbital Eftect in the Electrocyclic Ring Closure of 7-Azahepta-1,2,4,6-tetraene—A CASSCF Molecular Orbital Study.

Results of (10,9)CASSCF/6-31G* and B3LYP/6-31G* level calculations on the potential surface for the electrocyclic ring closure of E-7-azahepta-1,2,4,6-tetraene 3 to 1-aza-6-methylidenecyclohexa-2,4-diene (4) are reported, as well as parallel calculations on the electrocyclizations of hepta-1,2,4,6-t...

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Publicado en:	Journal of the American Chemical Society Vol. 130; no. 21; pp. 6740 - 6749
Autores principales:	Duncan, James A., Calkins, David E. G., Chavarha, Mariya
Formato:	Artículo
Publicado:	American Chemical Society 5/28/2008
Materias:	Pericyclic reactions Cyclopolymerization Molecular orbitals Density functionals Magnitude estimation Nitrogen Vector analysis Linear free energy relationship Rotational motion
Acceso en línea:	Ver este registro en EBSCOhost