Author/Authors :
Xu، نويسنده , , Tianlv and Jenkins، نويسنده , , Samantha and Xiao، نويسنده , , Chen-Xia and Maza، نويسنده , , Julio R. and Kirk، نويسنده , , Steven R.، نويسنده ,
Abstract :
Within the framework of the theory of atoms in molecules (QTAIM), in an exploratory study we propose a new measure of site reactivity equivalent to the atomic coordination number based purely on the electronic structure. It was found that the number of ring critical points (NNRCPs) positioned on the boundary of the atomic basin of the dopant (Pt) nucleus correlated very well with the relative zero point energy (ZPE) corrected energies. A weaker condition (i.e. than the number of associated bond paths) for the association of the dopant Pt nucleus with the Au6Pt molecular graph is found for NNRCP = 0.
