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Rationalizing the structural variability of the exocyclic amino groups in nucleobases and their metal complexes: Cytosine and adenine

AutorFonseca Guerra, Célia; Sanz Miguel, Pablo J. ; Cebollada, Andrea ; Bickelhaupt, Matthias; Lippert, B.
Palabras claveMetal coordination
Hybridization state
DFT calculations
Cytosine
Nucleobase amino groups
Fecha de publicación2014
EditorWiley-VCH
CitaciónChemistry - A European Journal 20(31): 9494-9499 (2014)
ResumenThe exocyclic amino groups of cytosine and adenine nucleobases are normally almost flat, with the N atoms essentially sp2 hybridized and the lone pair largely delocalized into the heterocyclic rings. However, a change to marked pyramidality of the amino group (N then sp3 hybridized, lone pair essentially localized at N) occurs during i) involvement of an amino proton in strong hydrogen bonding donor conditions or ii) with monofunctional metal coordination following removal of one of the two protons. Hybridization and structure of exocyclic amino groups of cytosine and adenine nucleobases can shift from sp2 to sp3 (see graphic) if an amino proton acts as a donor in a strong hydrogen-bonding interaction or if it is replaced by a monofunctionally bonded metal ion. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
URIhttp://hdl.handle.net/10261/111620
DOI10.1002/chem.201403066
Identificadoresdoi: 10.1002/chem.201403066
issn: 0947-6539
e-issn: 1521-3765
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