Abstract
Density functional theory unrestricted calculations at the BPW91/6-311+G* level of theory have been used to explore the potential energy surface of MOn complexes (M=Sc⿿Zn, n=1⿿2). Nine physico-chemical properties were selected to characterize each of the MOn complexes to conduct a chemotopological study. Our results show that the similarity relations between the group-VIIIB elements (Fe, Co and Ni) are transferred to their corresponding MOn complexes. A classification of MO interactions in the MOn complexes based on the QTAIM methodology is introduced.
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