A DFT-chemotopological study on the 3D transition metal oxides anddioxygen complexes
Cargando...
Fecha
2016-02-22
Director
Enlace al recurso
ORCID
Google Scholar
Cvlac
gruplac
Descripción Dominio:
Título de la revista
ISSN de la revista
Título del volumen
Editor
Compartir
Documentos PDF
Cargando...
Resumen
Abstract
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.
Idioma
Palabras clave
Citación
Colecciones
Licencia Creative Commons
Atribución-NoComercial-CompartirIgual 2.5 Colombia