Browsing Research Articles (University of Pretoria) by Subject "QTAIM critical point analysis"

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A density functional theory- and atoms in molecules-based study of NiNTA and NiNTPA complexes toward physical properties controlling their stability. A new method of computing a formation constant

Cukrowski, Ignacy; Govender, Krishna Kuben (American Chemical Society, 2010-08)

The log K1 value of analytical quality was obtained for the NiNTPA complex using the density functional theory (DFT)-computed (at the B3LYP/6-311þþG(d,p) level of theory in solvent, CPCM/UAKS) G(aq) values of the ...
DFT RX3LYP and RPBEPBE studies on the structural, electronic, and vibrational properties of some amino-alcohol ligands

Varadwaj, Pradeep R.; Cukrowski, Ignacy; Marques, Helder M. (Elsevier, 2009)

To rationalize the influence of molecular architecture on metal ion selectivity and affinity, a DFT study of three amino-alcohol ligands, bis(2-hydroxyethyl)-ethane-1,2-diamine (BHEEN), and two ligands where the backbone ...

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