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Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
Diketone variant ONE with NH…O hydrogen bonding. Species ONE-A and ONE-B (which lacks the NH…O = H bond) proceed spontaneously upon optimization to ONE, which lies about 4.0 kJ/mol above the most stable isomer TWO.