Abstract
Equilibrium geometries of selected hydroxypyrones were determined using quantum-mechanical calculations. Computations were performed for all possible structures of pyromeconic acid, maltol, ethylmaltol and kojic acid. Tautomerism of protonated and deprotonated (kojic acid) forms of the studied compounds were also taken into account. For all neutral tautomers of investigated compounds it was shown that the most stable was enolic form. Cationic species were created by protonation of the keto oxygen atom. In order to form stable kojic acid anion deprotonation of hydroxyl group on the pyran ring is preferred. Obtained results confirm that tautomeric equilibria in a gas phase were only slightly influenced by entropy.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
