Abstract
In this work, we have studied the relative sta- bility of 1,2- and 2,3-quinones. While 1,2-quinones have a closed-shell singlet ground state, the ground state for the studied 2,3-isomers is open-shell singlet, except for 2,3-naphthaquinone that has a closed-shell singlet ground state. In all cases, 1,2-quinones are more stable than their 2,3-counterparts. We analyzed the reasons for the higher stability of the 1,2-isomers through energy decomposition analysis in the framework of Kohn-Sham molecular orbital theory. The results showed that we have to trace the ori- gin of 1,2-quinones' enhanced stability to the more efficient bonding in the π-electron system due to more favorable overlap between the SOMO π of the ·C 4n−2 H 2n -CH·· and ··CH-CO-CO· fragments in the 1,2-arrangement. Further- more, whereas 1,2-quinones present a constant trend with
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