Performance of the VBSCF method for pericyclic and π bond shift reactions
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DOI: 10.1002/jcc.25729
Abstract: The performance of the valence bond self‐consistent field (VBSCF) method was investigated in this paper by predicting the activation barriers and reaction energies in pericyclic and π bond shift reactions for hydrocarbons. The benchmarking set… read more here.
Keywords: bond; shift reactions; vbscf method; bond shift ... See more keywords
Which Activation Energy Do We Measure? Analysis of the Kinetics of Propene-3-13C Double-Bond-Shift Reaction on Silicalite-1 by 1H MAS NMR In Situ
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DOI: 10.1021/acs.jpcc.8b06044
Abstract: Correct assignment of the experimental activation energy of chemical reactions on solid catalysts to either apparent (Eapp) or intrinsic (Eint) activation barriers represents a long-standing problem in the kinetic measurements performed with the use of… read more here.
Keywords: activation energy; mas nmr; bond shift; reaction ... See more keywords