The conversion of methane to methanol (MTM) catalyzed by FeOCH3+ and FeCH3+ is investigated by means of multireference (MRCI), single-reference coupled clusters (CC), and density functional theory (DFT) approaches. Our dual purpose is the assessment of the applied methodologies and the performance of the proposed catalytic cycle, which involves both of the titled units. The investigated cycle aims to bypass the limitations of metal-oxide catalysts and proposes an alternative promising method for productive MTM transformation. From the technical viewpoint, we found that generally accurate electron correlation treatment is more important than accurately calculated geometries. The combination of optimal DFT geometries with MRCI and CC energetics provides a good compromise between accuracy and productivity, although there are cases where multireference calculations must be used to obtain correct structures.

Methane to methanol conversion facilitated by transition-metal methyl and methoxy units: Cases of FeCH3+ and FeOCH3+

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.