Duarte HA, Vankova N, Ferreira IP, Paniago EB, Heine T (2013)
Publication Type: Journal article
Publication year: 2013
Book Volume: 117
Pages Range: 11670-11680
Journal Issue: 39
DOI: 10.1021/jp403744y
The chemical speciation of 2-amino-N-hydroxypropanamide (β-alaninohydroxamic acid, HL) and vanadium (V) in aqueous solution has been investigated through calculations of the thermodynamic properties and the 51V nuclear magnetic resonance (NMR) chemical shifts of the species formed at equilibrium. The results have been compared directly with the experimental 51V NMR data. The 51V NMR chemical shifts have been calculated by using a density functional theory (DFT) approach accounting for relativistic corrections and solvent effects. All tautomers of the 1:1 and 1:2 VO
APA:
Duarte, H.A., Vankova, N., Ferreira, I.P., Paniago, E.B., & Heine, T. (2013). Chemical speciation of metal complexes from chemical shift calculations: The interaction of 2-amino-N-hydroxypropanamide with V(V) in aqueous solution. Journal of Physical Chemistry B, 117(39), 11670-11680. https://doi.org/10.1021/jp403744y
MLA:
Duarte, Helio Anderson, et al. "Chemical speciation of metal complexes from chemical shift calculations: The interaction of 2-amino-N-hydroxypropanamide with V(V) in aqueous solution." Journal of Physical Chemistry B 117.39 (2013): 11670-11680.
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