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How to reconcile conflict between assumed oxidation state and the most stable multiplicity from electronic structure calculations?
Consider either of the small, neutral molecules containing two Zn atoms below. If I were to determine the oxidation state of Zn from this molecule, I would formally assume each Zn to be Zn(I) in order ...
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I found transition states (TS), but calculations aren't supported by experiment. Do I look for more TSs or somewhere else?
I'm using Gaussian to investigate a catalyst system.
Experimental evidence showed that one of three analogues (R = phenyl, Ph), yielded a benzosultam
when treated with 2,4,6-...
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