S NMR spectroscopy. 4. Substituent effects on the ³³S nuclear quadrupole coupling constants and electric field gradient in 3- and 4-substituted benzenesulphonates studied by DFT calculations in vacuo and in aqueous solution

³³S nuclear quadrupole coupling constants (χ) and the principal component of the electric field gradient (qzz) in 3- and 4-substituted benzenesulphonates are dependent on the electronic properties of substituents. Previously reported experimental results were interpreted with the support of theoreti...

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Veröffentlicht in:	Journal of molecular structure 2013, Vol.1051, p.115-123
Hauptverfasser:	Musio, Roberta, Sciacovelli, Oronzo
Format:	Artikel
Sprache:	eng
Schlagworte:	electric field electrical charges electrostatic interactions equations hydrogen bonding nuclear magnetic resonance spectroscopy oxygen sulfur
Online-Zugang:	Volltext
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