Computational Studies on Mechanisms and Reactivity of Mercury and Cobalt Organometallic Reactions
Density Functional Theory (DFT) is a powerful tool for treating large organometallic structures efficiently and accurately. DFT calculations on the Hg-catalyzed oxidation of methane to methyl bisulfate in sulfuric acid suggest the lowest energy pathway involves a closed-shell electrophilic C–H activ...
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| Format: | Others |
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BYU ScholarsArchive
2016
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| Online Access: | https://scholarsarchive.byu.edu/etd/5974 https://scholarsarchive.byu.edu/cgi/viewcontent.cgi?article=6973&context=etd |