Comparing the peroxo/superoxo nature of the interaction between molecular O2 and β-diketiminato-copper and nickel complexes

Literature Information

Publication Date 2011-10-12
DOI 10.1039/C1CP22121C
Impact Factor 3.676
Authors

Jhon Zapata-Rivera, Rosa Caballol, Carmen J. Calzado


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Abstract

Adducts resulting from the interaction between molecular oxygen and β-diketiminato-copper and nickel complexes have been recently described in the literature as peroxo and superoxo complexes, respectively. The nature of the interaction is analyzed by means of DDCI calculations and an orthogonal valence bond reading of the ground state wavefunction for each system. Our results reveal that there is not any substantial difference between these systems, both presenting a marked leading superoxo nature, which is in line with the fact that LCu–O2 and LNi–O2 adducts present similar O–O distances and quite close O–O stretching vibration modes.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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