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Title

Theoretical studies of perimidine and its derivatives: structures, energies, and spectra

AuthorsAlkorta, Ibon ; Elguero, José
KeywordsB3LYP
Tautomerism
IR
NMR
Acid-base equilibria
N-Heterocyclic carbenes
Issue Date2020
PublisherSpringer
CitationStructural Chemistry 31: 25-35 (2020)
AbstractTheoretical calculations at the B3LYP/6-311++G(d,p) level plus GIAO calculations for NMR absolute shieldings have been carried out for the parent perimidine and several of its derivatives. These include its anion and cation and the acid-base equilibria and other examples of annular tautomerism, such as the 2-hydroxy (and their radical cations), 2-thiol, 2-amino, and 2-alkyl perimidines, and the functional tautomers, such as the benzologues of perimidone. The protonation of 2-aminoperimidines (cyclic guanidines) and the properties of perimidine carbene (dimerization and addition to carbon dioxide), biperimidine, dihydroperimidine, and spiro bidihydroperimidine were also studied.
Publisher version (URL)http://dx.doi.org/10.1007/s11224-019-01451-5
URIhttp://hdl.handle.net/10261/209751
DOI10.1007/s11224-019-01451-5
Identifiersdoi: 10.1007/s11224-019-01451-5
issn: 1040-0400
issn: 1572-9001
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