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- One envisions having to answer: Do H addition barriers depend on the conformation of the already H-decorated, catalytic molecule? Where does the second added proton attach? Does it bond to the same dinitrogen as the first, or another? If the same dinitrogen, does it form NNH2, or cis-HNNH, or trans-HNNH? The questions proliferate as more protons are added .
- AMN “confirmed that only free PNP ligand was observed by NMR after the catalytic reaction.” This post-mortem evidence, however, does not prove that detachment of the Mo from the tridentate ligand is what caused the catalytic cycle to end .
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- Because the precursor molecule is larger than the catalytically active species, the sides of the cubic, periodically repeated cell were increased to 30 Å to optimize its structure .
- The Boltzmann factor is multiplied by 2, because there are two axial dinitrogens .
- Present DFT calculations imply a 4.2 kcal/mol preference for the H to occupy an axial as against an equatorial site .
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- Color versions of one or more of the figures in the article can be found online at www.tandfonline.com/gcic.