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Researchers studied the thermal cyclization of enyne-carbodiimides, revealing curved Hammett correlations. Density functional theory (DFT) calculations confirmed a concerted mechanism, with pre-transition state analysis providing key mechanistic insights.

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Area of Science:

  • Organic Chemistry
  • Computational Chemistry

Background:

  • The thermal cyclization of enyne-carbodiimides is a key reaction in organic synthesis.
  • Understanding reaction mechanisms, particularly those exhibiting complex Hammett correlations, is crucial for predicting reactivity and designing new synthetic routes.

Purpose of the Study:

  • To investigate the mechanism of the thermal cyclization of enyne-carbodiimides.
  • To elucidate the reasons behind the observed curved Hammett correlations.
  • To utilize computational methods to complement experimental findings.

Main Methods:

  • Experimental study of the thermal cyclization of substituted enyne-carbodiimides.
  • Analysis of reaction kinetics using Hammett plots (log k/k0 against σp).
  • Density functional theory (DFT) calculations to model the reaction pathway and transition states.

Main Results:

  • Two distinct curved Hammett correlations were observed for the thermal cyclization.
  • DFT calculations successfully reproduced the experimental Hammett correlations, suggesting a concerted reaction mechanism.
  • Transition state (TS) analysis alone did not fully explain the curved Hammett correlations.

Conclusions:

  • A detailed mechanistic picture was obtained by examining electronic and steric factors *before* the transition state (preTS inspection).
  • The preTS analysis provided crucial insights into the origin of the curved Hammett correlations, which were not apparent from TS analysis alone.
  • This study highlights the importance of comprehensive computational analysis, including preTS examination, for understanding complex reaction mechanisms.