A DFT-chemotopological study on the 3D transition metal oxides anddioxygen complexes
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Trujillo González, Daniel E.
Ramírez Romero, María C.
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Universidad Santo Tomás
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Density functional theory unrestricted calculations at the BPW91/6-311+G* level of theory have been usedto explore the potential energy surface of MOncomplexes (M = Sc–Zn, n = 1–2). Nine physico-chemicalproperties were selected to characterize each of the MOncomplexes to conduct a chemotopologicalstudy. Our results show that the similarity relations between the group-VIIIB elements (Fe, Co and Ni)are transferred to their corresponding MOncomplexes. A classification of M O interactions in the MOncomplexes based on the QTAIM methodology is introduced.
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