A DFT-chemotopological study on the 3D transition metal oxides anddioxygen complexes
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 chemotopologicalst...
| Autor Principal: | Trujillo González, Daniel E. |
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| Otros Autores: | Ramírez Romero, María C. |
| Formato: | info:eu-repo/semantics/bachelorThesis |
| Idioma: | spa |
| Publicado: |
Universidad Santo Tomás
2017
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| Materias: | |
| Acceso en línea: |
https://hdl.handle.net/11634/2526 |
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| Sumario: |
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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