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Alkhansa Saeid

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Open access Aug 2026

Substituent Effects on the Relative Stabilities of Tautomers of 2-Butanone in the Gas Phase: A Theoretical PM3 and DFT Study

This work presents a comprehensive theoretical study of the effects of substituents (X = F, OH, NH₂, CH₃, CN, CF₃) on the keto–enol tautomerism of 2-butanone. Using semiempirical PM3 and DFT (B3LYP/6-31G(d,p)) methods, we evaluated the relative stabilities of 2-butanone and its enol form, 2-buten-2-ol, in the gas phase...

Alkhansa Saeid, Gamal Aboulgasem, Osama Ali Kriewah et al. · 0 citations

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