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This paper examines in detail the tautomerism of 2-aryl-substituted malondialdehydes, mainly focused on enolal structures, by means of gas-phase and solvent-based DFT calculations performed at the M06-2X/6-311++G(d,p) level. Open and pseudo-cyclic structures can be envisaged, the latter being decorated by an intramolecular hydrogen bond acting in symbiosis with π-electron delocalization. We have checked...
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