DFT STUDY OF KETO-ENOL EQUILIBRIUM AND GLOBAL ELECTROPHILICITY OF HYDROXYMALEIMIDE DERIVATIVES

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For 36 3-hydroxymaleimide derivatives energies of enol and keto forms were calculated by DFT method. The results clearly show that with only few exceptions, enol form is energetically more favourable by 16–60 kJ mol–1, with energy difference depending on 4-substituent. Global electrophilic index was calculated for all the compounds in question, showing that keto form is generally more electrophilic, with electrophilicity strongly dependending on 4-substituent. Two possible structures of hydroxymaleimide anion were evaluated, with deprotonated oxygen atom being the most energetically favourable.

作者简介

Alexey Panov

Gause Institute of New Antibiotics

编辑信件的主要联系方式.
Email: 7745243@mail.ru
Russian, 119021, Moscow

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