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Updated: Oct 20, 2025
06:43
Writing and Low-Temperature Characterization of Oxide Nanostructures
Published on: July 18, 2014
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Electronic structure of the dicationic first row transition metal oxides
Emily E Claveau1, Evangelos Miliordos1
1Department of Chemistry and Biochemistry, Auburn University, Auburn, AL 36849-5312, USA. emiliord@auburn.edu.
Physical Chemistry Chemical Physics : PCCP
|September 16, 2021
Summary
This study reveals distinct electronic structures and bonding in diatomic metal-oxide (MO2+) species across transition metals. These findings offer insights into their stability and reactivity for hydrocarbon activation.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Materials Science
Background:
- Diatomic metal-oxide (MO2+) species are crucial in C-H bond activation.
- Previous research lacks systematic electronic structure investigations for M=Ti-Cu.
Purpose of the Study:
- To systematically investigate the electronic structure of ground and low-lying states of MO2+ (M=Ti-Cu).
- To provide insights into the reactivity and stability of these MO2+ units.
Main Methods:
- Multi-reference electronic structure calculations.
- Utilized large basis sets, including quintuple-ζ, for high accuracy.
- Performed complete basis set limit extrapolations.
Main Results:
- Classified MO2+ species into three groups based on electronic structure: early (oxo), middle (oxyl/oxo), and late (oxyl) transition metals.
- Identified periodic trends in bond lengths, energetics, and excitation energies.
- Reported spectroscopic constants to guide experimental studies.
Conclusions:
- The electronic structure dictates the stability and reactivity of MO2+ species.
- Findings provide a foundation for understanding and designing catalysts for C-H activation.
- The study offers the first comprehensive theoretical analysis of these systems.
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