Verifying Principle Of Electroneutrality By Nbo Charge Calculations

NBO charges of [M(H2O)(6)](3+) (M=Sc similar to Co), [Co(III)L-6] (L=F-, H2O, NH3, CN-), Al3O(OH)(7)(H2O)(5) (Al-3) and Al6O6(OH)(6)(H2O)(5) (Al-6) created based on alpha-Al2O3 were calculated at B3LYP/6-31++G(d,p) level of density functional theory (DFT). Except for [Co(NH3)(6)](3+), they all violate the principle of electroneutrality (EN) by having charges outside the range of +1 to -1. In addition, the charge for the central metal ion is drastically influenced by the type of the coordination atoms, which is not included in the current EN principle. The charges of Co' in [CoF,]3-and [Co(CN)(6)](3-) were found to be 1.639 and -1.360, respectively. When the ionic potential of the central atom increases, its charge would decrease. Based on our calculation, we predict the charge of Al in alpha-Al2O3 is 2.1 +/- 0.1.