Browsing Research Articles (Chemistry) by Author "Govender, Krishna Kuben"

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Density functional theory and isodesmic reaction based prediction of four stepwise protonation constants, as log KH(n), for nitrilotriacetic acid. The importance of a kind and protonated form of a reference molecule used

Cukrowski, Ignacy; Govender, Krishna Kuben (American Chemical Society, 2010-02)

An explicit application of isodesmic reaction (a proton exchange between the studied and structurally similar reference molecule), where the free energy change of the protonation reaction in water was obtained using the ...
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 ...

Now showing items 1-2 of 2

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