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Theoretical studies of azapentalenes. Part 5: Bimanes

AuthorsBlanco, Fernando; Alkorta, Ibon ; Elguero, José
Issue Date2009
PublisherPergamon Press
CitationTetrahedron 65: 6244- 6250 (2009)
AbstractThe 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. © 2009 Elsevier Ltd. All rights reserved.
Publisher version (URL)http://dx.doi.org/10.1016/j.tet.2009.05.018
Identifiersdoi: 10.1016/j.tet.2009.05.018
issn: 0040-4020
Appears in Collections:(IQM) Artículos
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