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The curcumin analogues (Cur‐MeS and Cur‐MeO) are synthesized using the 3‐chloroacetyl acetone and aromatic aldehydes reaction. Both compounds are characterized using FTIR, LC‐MS, 1H NMR, and 13C NMR spectroscopies. The geometric optimization and thermodynamic properties of the two compounds are carried out theoretically using DFT. The highest HOMO, lowest LUMO, and Mullikan atom charges of the two...
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