Reactivity and a Charge-Transfer Model Analysis in Aminopolycarboxylic-Metal Complexes.

In the present work, we have calculated several density functional theory (DFT) reactivity descriptors for the aminopolycarboxylate (APC) acids at the B3LYP/6311++G (d,p) levels of theory, aiming to analyze their reactivity. Reactivity descriptors such as ionization energy, molecular hardness, electrophilicity, and condensed Fukui function local indices have been determined to predict the reactivity of APCs. The influence of the solvent was taken into account by employing the CPCM model.

Combined QTAIM and ETS-NOCV investigation of the interactions in ClM[PhB(NBu)] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2).

In this work, the nature of the chemical interactions between the metalloid atom (M = Si, Ge, As, Sb, Te, Po) and the nitrogen atoms in the bora-amidinate (bam) complexes (ClM[PhB(NBu)]) are investigated, mainly via density-based indices. The descriptors used are derived using the quantum theory of atoms in molecules and natural orbitals for chemical valence approaches. It is shown that the strongest interaction is achieved with silicon.