Scholarlink

Abstract <p>For 38 pairs of the isomeric derivatives of maleimide and itaconimide, the Gibbs free energies were calculated using the density functional theory (DFT) and domain-based local pair natural orbital (DLPNO) methods. The effects of the solvent and of substituents in positions 1, 3, and 4 of the maleimide ring on the energy difference of the isomers were studied. Depending on the substituents and conditions, the equilibrium can shift toward the maleimide or itaconimide form. Further migration of the double bond and <i>cis-trans</i>-isomerism were also considered wherever possible.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Quantum Chemical Study of the Energies of Isomeric Maleimide and Itaconimide Derivatives

  • 期刊论文

  • 发表日期：

    2025年3月1日

查看全文
  • A. A. Panov

摘要

Abstract

For 38 pairs of the isomeric derivatives of maleimide and itaconimide, the Gibbs free energies were calculated using the density functional theory (DFT) and domain-based local pair natural orbital (DLPNO) methods. The effects of the solvent and of substituents in positions 1, 3, and 4 of the maleimide ring on the energy difference of the isomers were studied. Depending on the substituents and conditions, the equilibrium can shift toward the maleimide or itaconimide form. Further migration of the double bond and cis-trans-isomerism were also considered wherever possible.