A DFT-chemotopological study on the 3D transition metal oxides anddioxygen complexes
Trujillo-González, Daniel E.
Ramírez-Romero, María C.
Rodríguez, Juan I.
Uribe, Emilbus A.
Density 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.
Respuesta Comentario Repositorio Institucional
Gracias por tomarse el tiempo para darnos su opinión.
The following license files are associated with this item: