Semi-empirical
calculations and potentiometric studies on complexation equilibria of 2,2’-Bipyridyl
in SDS and TBAB micellar media
Chakravarthi P.S.S., Shyamala P., Nageswara Rao G. and Srikanth V.
Res. J. Chem. Environ; Vol. 27(6); 80-87;
doi: https://doi.org/10.25303/2706rjce080087; (2023)
Abstract
Chemical speciation of Cu(II) complexes of 2,2-Bipyridyl in the of the presence
of different- surfactant media (TBAB and SDS) has been studied pH metrically. The
models containing different kinds of species were refined using the computer program,
MINIQUAD75 and formation constants were determined. The predominant species detected
were Cu(bipyH) and Cu(bipy)2 in both surfactant media. It was found that the formation
constant is more in SDS compared to TBAB and aqueous media because the proton association
is more in the anionic micellar medium.
Binding energies and HOMO-LUMO energy gaps were calculated from semi-empirical studies
based on PM6 method. It was found that Cu(bipy)2 is more stable than Cu(bipy) and
Cu(bipyH+).
