Spectroscopic and dynamic NMR study, X-ray crystallography and DFT calculations of two phosphoramidates: (C4H3O2)P(O)(Cl)C6H14N and (C4H3O2)P(O)(C6H11NH)2

[Display omitted] •In the NMR time scale a rotation of the CN and PN single bonds froze at 195K.•ΔG# for rotation of the CN bond of phosphoramidates was calculated by dynamic NMR.•Compound 1 crystallized in a centresymmetric space group as a mixture of enantiomers.•Geometrical parameters obtained by...

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Veröffentlicht in:	Journal of molecular structure 2013-08, Vol.1046, p.64-73
Hauptverfasser:	Oliveira, F.M., Barbosa, L.C.A., Demuner, A.J., Maltha, C.R.A., Fernandes, S.A., Carneiro, J.W.de M., Corrêa, R.S., Doriguetto, A.C.
Format:	Artikel
Sprache:	eng
Schlagworte:	Activation energy Coalescence energy Crystal structure DFT calculations Dynamic NMR Dynamic tests Dynamics Insecticides Mathematical analysis Molecular structure Nuclear magnetic resonance Phosphoramidate Spectra X-rays
Online-Zugang:	Volltext
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