Harnessing Nitrous Oxide for Sustainable Methane Activation: A Computational Exploration of CNC-Ligated Iron Catalysts
This study employs DFT at the APFD/def2-TZVP level, with SMD solvation in THF, to investigate the catalytic activation of methane by [(κ<sup>3</sup>-CNC)Fe(N₂O)]<sup>2+</sup> cation complexes. The catalytic mechanism encompasses three key steps: oxygen atom transfer (OAT), hy...
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| Main Author: | |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-03-01
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| Series: | Methane |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2674-0389/4/1/6 |
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