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A Thermodynamic and Kinetic Insight into the Pathways Leading to a Highly Functionalized Ketenimine: A Computational Study

ABSTRACT

All steps of two mechanistic pathways for the synthesized ketenimine through a multicomponent reaction between cyclohexyl isocyanide 1 and acetylen ester 2 in the presence of CH‐acid 3 have been thermodynamically and kinetically evaluated. Intrinsic reaction coordinate calculations were performed for the optimized structures to verify the connectivity of all transition states with reactants and products. The kinetic data showed that the step 1 of the two proposed mechanisms was a rate‐determining step. Also, activation (ΔG, ΔH, ΔS) and thermodynamic (ΔG°, ΔH°, ΔS°) parameters confirmed that the second mechanism for generation product 4b was favored energetically. In addition, the single‐point 1H and 13C NMR (GIAO) chemical shift calculations showed that the product obtained from the approval pathway was according to the experimental data.

Authors:   Mahdieh Darijani, Sayyed Mostafa Habibi‐Khorassani, Mehdi Shahraki
Journal:   International Journal of Chemical Kinetics
Year:   2015
Pages:   n/a
DOI:   10.1002/kin.20946
Publication date:   23-Oct-2015
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