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Abstract <p>The results of a quantum-chemical study of the reaction of cyanoacetylene HCCCN with the methylidyne CH are presented. Local extrema on the potential energy surface were found and energetically most favorable reaction pathways were identified. The proposed mechanism predicts the formation of cyclic and acyclic products with predominance of linear molecules.</p>

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Product Channels of the Reaction of Cyanoacetylene with Methylidyne

  • 期刊论文

  • 发表日期：

    2025年7月28日

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  • L. I. Krikunova,
  • M. M. Evseev,
  • D. P. Porfiriev,
  • V. N. Azyazov

摘要

Abstract

The results of a quantum-chemical study of the reaction of cyanoacetylene HCCCN with the methylidyne CH are presented. Local extrema on the potential energy surface were found and energetically most favorable reaction pathways were identified. The proposed mechanism predicts the formation of cyclic and acyclic products with predominance of linear molecules.