A DFT-chemotopological study on the 3D transition metal oxides anddioxygen complexes

Rodríguez, Juan I.Uribe Guerrero, Emilbus AzellebTrujillo González, Daniel E.Ramírez Romero, María C.2017-06-162017-06-242017-06-162017-06-242016https://hdl.handle.net/11634/2526Density 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.application/pdfspaAtribución-NoComercial-SinDerivadas 2.5 Colombiahttp://creativecommons.org/licenses/by-nc-nd/2.5/co/A DFT-chemotopological study on the 3D transition metal oxides anddioxygen complexesbachelor thesisAbierto (Texto Completo)info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Ingeniería ambientalMetalesDióxidoreponame:Repositorio Institucional Universidad Santo Tomásinstname:Universidad Santo Tomásrepourl:https://repository.usta.edu.co