Investigation of the chemical and optical properties of halogen-substituted N-methyl-4-piperidone curcumin analogs by density functional theory calculations.

Halogen-substituted N-methyl-4-piperidone curcumin analog compounds were studied for their molecular structure, molecular vibration analysis, natural bond orbital, ultraviolet spectra, molecular reactivity analysis, and nonlinear optical properties. The molecules in interest were the (3E,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one along with its substituted halogen (X = F- or Cl- or Br-) at the ortho, meta and para position in the phenyl ring. The calculated geometrical parameters at B3LYP/6-311++G(d,p) were in good agreement with the available experimental XRD data.