A Density Functional Theory and QTAIM-Based Study of the Physical Propert ies of [M(dipic)(H۲ O)۳], (M=Fe, Co, Ni, Zn) Com plexes

The f ormation of complexes between the series transition metals of the first row in the ir +۲ oxidation state and dipic (pyridine-۲ ,۶-dicarboxylic acid) have bee n studied using comp utational chemistry methods. Dipicolinic acid is one of the very important ligands because its ability to form sta ble chelate s, with vario us coordina te modes s uch as biden tate , meridian, or bridging. The B۳LYP functi onal in conj ugation with triple-ȗ val ence quality basis sets, ۶ -۳۱۱++G(d,p) have bee n used for all of the ca lculations. Initially the obtaining results with their CIF's w ere compared to determ ine the ability of B۳LY P/۶-۳۱۱++G(d,p). Then the charg e distributio n was evalu ated using N PA and QTAIM analysis in the gas phase, as w ell as in sol vent simulated by incorp orating the PCM of Tomassi and co-workers. Finally , based on the topology of t he electron density and a number of bond descriptor at bond critical point (bcp) of each system, the nature of interactions in the isolated ligands and that betwee n the ligands and the metal ions hav e been characterized.

کلیدواژه ها:

Dipic ، Transition metals ، QTAIM