A DFT-chemotopological study on the 3D transition metal oxides and dioxygen complexes
| Autor: | Emilbus A. Uribe, Juan I. Rodríguez, María C. Ramírez-Romero, Daniel E. Trujillo-González |
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| Rok vydání: | 2016 |
| Předmět: |
010304 chemical physics
Chemistry Transition metal dioxygen complex General Physics and Astronomy 010402 general chemistry 01 natural sciences 0104 chemical sciences Crystallography Transition metal Similarity (network science) Computational chemistry 0103 physical sciences Potential energy surface Density functional theory Physical and Theoretical Chemistry |
| Zdroj: | Chemical Physics Letters. 649:103-110 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2016.02.025 |
| Popis: | Density functional theory unrestricted calculations at the BPW91/6-311+G* level of theory have been used to explore the potential energy surface of MO n complexes (M = Sc⿿Zn, n = 1⿿2). Nine physico-chemical properties were selected to characterize each of the MO n complexes 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 MO n complexes. A classification of M O interactions in the MO n complexes based on the QTAIM methodology is introduced. |
| Databáze: | OpenAIRE |
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