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Substituent effect in n-hexanes and n-hexatrienes based on core-electron binding energies calculated with density-functional theory
(Elsevier Science BvAmsterdamHolanda, 2009)
A computational (DFT, MP2) and GIAO NMR study of substituent effects in benzenediazonium mono- and dications
(Wiley VCH Verlag, 2011-02-07)
15N and 13C NMR chemical shifts were computed by GIAO-DFT and GIAO-MP2 for a series of p-substituted benzenediazonium mono- and dications in order to probe the electronic effects of the substituents on the diazonium moiety. ...
Basicity and solvent effects on hydrogen bonding in NR3 ⋯ HCOOH (R = H, CH3) model systems
(John Wiley and Sons Inc., 1999)
The effect of the basicity of methyl-amines on hydrogen bonding (HB) with HCOOH is examined in both gas and solution phases. In the gas phase, the strength of HB may be related to the proton affinity (PA) difference between ...
Substituent-induced H-1 chemical shifts of 3-substituted camphors
(John Wiley & Sons LtdW SussexInglaterra, 1997)
Parameters affecting sulfonamide photo-Fenton degradation - Iron complexation and substituent group
(Elsevier B.V. Sa, 2014)
Parameters affecting sulfonamide photo-Fenton degradation - Iron complexation and substituent group
(Elsevier B.V. Sa, 2012-03-15)
The photo-Fenton degradation of the sulfonamide antibiotics sulfadiazine (SDZ) and sulfathiazole (STZ) mediated by Fe(III)-oxalate was studied in this work. The influence of iron complexation. H2O2 concentration and pH on ...
Parameters affecting sulfonamide photo-Fenton degradation - Iron complexation and substituent group
(Elsevier B.V. Sa, 2012-03-15)
The photo-Fenton degradation of the sulfonamide antibiotics sulfadiazine (SDZ) and sulfathiazole (STZ) mediated by Fe(III)-oxalate was studied in this work. The influence of iron complexation. H2O2 concentration and pH on ...
Substituent effects in chain and ring pi-systems studied by core-electron binding energies calculated by density functional theory
(Elsevier Science BvAmsterdamHolanda, 2011)