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

Miniatura

Fecha

2016-02-22

Director

Enlace al recurso

ORCID

Google Scholar

Cvlac

gruplac

Título de la revista

ISSN de la revista

Título del volumen

Editor

Compartir

Documentos PDF
Cargando...
Miniatura

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