Trujillo-González, Daniel E.Ramírez-Romero, María C.Rodríguez, Juan I.Uribe, Emilbus A.2019-11-132019-11-132016-02-22http://hdl.handle.net/11634/19730Density functional theory unrestricted calculations at the BPW91/6-311+G* level of theory have been used to explore the potential energy surface of MOncomplexes (M = Sc–Zn, n = 1–2). Nine physico-chemical properties were selected to characterize each of the MOncomplexes 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 MOncomplexes. A classification of M O interactions in the MOncomplexes based on the QTAIM methodology is introduced.application/pdfAtribución-NoComercial-CompartirIgual 2.5 Colombiahttp://creativecommons.org/licenses/by-nc-sa/2.5/co/Chemotopological study3D transition metal oxidesDioxygen complexeshttps://doi.org/10.1016/j.cplett.2016.02.025Generación de Nuevo Conocimiento: Artículos publicados en revistas especializadas - Electrónicos