| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5222600 | Tetrahedron | 2009 | 7 Pages |
Abstract
The properties of 21 molecules related to azapentalenes and their conjugated acids have been calculated: energies, dipole moments, natural bond orders, bond lengths, bond critical points, HOMA, and NICS. The ring-opening processes of dioxopyrazolo[1,2-a] pyrazolium and pyrazolo[1,2-a][1,2,4]triazol-4-ium into ketenes and isocyanates have been studied. The calculations were carried out at the B3LYP/6-311++G(d,p) level.
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Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Fernando Blanco, Ibon Alkorta, José Elguero,