Formation and temporal evolution of diffraction ring patterns in a newly prepared dihydropyridone

Area of Science:

• Organic Chemistry
• Computational Chemistry
• Materials Science

Background:

• Curcumin derivatives are explored for novel applications.
• Understanding molecular conformation is crucial for predicting properties.
• Nonlinear optical (NLO) materials are vital for advanced technologies.

Purpose of the Study:

• Synthesize a dihydropyridone from butylamine and curcumin.
• Investigate the stable molecular conformation using DFT.
• Analyze electronic and NLO properties through theoretical and experimental methods.

Main Methods:

• Density Functional Theory (DFT) calculations (B3LYP/6-311+G(d,p)) for conformational analysis and NMR prediction.
• Time-Dependent DFT (TD-DFT) for electronic spectrum analysis.
• Experimental observation of diffraction ring patterns using a 473 nm laser.
• Z-scan technique to determine the nonlinear refractive index (n2).

Main Results:

• The most stable conformer of the dihydropyridone was identified.
• Theoretical predictions of 13C NMR chemical shifts correlated well with experimental data.
• Analysis of frontier orbitals indicated potential for NLO properties.
• Experimental diffraction patterns were observed and numerically calculated, showing good agreement.
• The nonlinear refractive index (n2) was determined and compared between methods.

Conclusions:

• The synthesized dihydropyridone exhibits promising nonlinear optical characteristics.
• DFT calculations provide valuable insights into molecular structure and properties.
• Experimental diffraction techniques offer a viable method for NLO property assessment.
• Upward convection heat effects and laser beam geometry influence diffraction patterns.