Mass Spectrometry of Tautomeric Compounds. I. Absence of Keto-Enol Tautomerism in Fragment Ions
نویسندگان
چکیده
منابع مشابه
Probing keto-enol tautomerism using photoelectron spectroscopy.
We theoretically investigate the mechanism of tautomerism in the gas-phase acetylacetone molecule. The minimum energy path between the enolone and diketo forms has been computed using the Nudged-Elastic Band (NEB) method within the density-functional theory (DFT) using the projector augmented-wave method and generalized gradient approximation in Perdew-Wang (PW91) parametrization. The lowest tr...
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ژورنال
عنوان ژورنال: Bulletin of the Chemical Society of Japan
سال: 1969
ISSN: 0009-2673,1348-0634
DOI: 10.1246/bcsj.42.1678