- PII
- 10.31857/S2686953522600325-1
- DOI
- 10.31857/S2686953522600325
- Publication type
- Status
- Published
- Authors
- Volume/ Edition
- Volume 508 / Issue number 1
- Pages
- 111-116
- Abstract
- 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.
- Keywords
- DFT пирролидинтрион малеимид гидроксималеимид кето-енольная таутомерия
- Date of publication
- 18.09.2025
- Year of publication
- 2025
- Number of purchasers
- 0
- Views
- 4
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