A spin-orbit coupling study on the spin inversion processes in the direct methane-to-methanol conversion by FeO+

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Abstract

The spin-orbit coupling (SOC) calculations along the reaction pathway from FeO+(CH4) to Fe+(CH3OH) in methane hydroxylation by FeO+ were demonstrated. As such, the analysis of the SOC and the crossing seam will be useful for a deeper understanding of the spin state changes in transition-metal catalyzed reactions. It was also emphasized that the reconstruction of molecular orbitals and the deformation of molecular structures provide a change in the strength of SOC as well as in the potential energy.

Original languageEnglish
Pages (from-to)5872-5879
Number of pages8
JournalJournal of Chemical Physics
Volume118
Issue number13
DOIs
Publication statusPublished - Apr 1 2003

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Methane
Methanol
Orbits
methane
methyl alcohol
inversions
orbits
Hydroxylation
Molecular orbitals
Potential energy
Molecular structure
Transition metals
molecular orbitals
molecular structure
transition metals
potential energy

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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abstract = "The spin-orbit coupling (SOC) calculations along the reaction pathway from FeO+(CH4) to Fe+(CH3OH) in methane hydroxylation by FeO+ were demonstrated. As such, the analysis of the SOC and the crossing seam will be useful for a deeper understanding of the spin state changes in transition-metal catalyzed reactions. It was also emphasized that the reconstruction of molecular orbitals and the deformation of molecular structures provide a change in the strength of SOC as well as in the potential energy.",
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