Structural, thermal and quantum chemical studies of p-coumaric and caffeic acids

• Two hydroxycinnamic acids were isolated and purified from agriculture weed.
• Structure was confirmed by elemental analysis, FT-IR, FT-NMR and DFT.
• Detailed X-ray crystallographic and thermal study was done for all.
• Mathematical validation of experimental and simulated data was carried out.

Two hydroxycinnamic acids viz., p-coumaric, and caffeic acids have been extracted and purified from Parthenium hysterophorus, subsequently characterized by elemental analysis, FT-IR, NMR, single crystal X-ray crystallography. The optimized structures of these acids were calculated in terms of density functional theory by Gaussian 09. The validation of experimental and theoretically obtained data for structural parameters such as bond lengths and bond angles has have been carried out to analyze the statistical significance by curve fitting analysis and the values of correlation coefficient found to be 0.985, 0.992, and 0.984, 0.975 in p-coumaric, and caffeic acids, respectively. The calculated HOMO and LUMO energies show the eventual charge transfer interaction within the molecule. Thermal studies were also carried out by thermogravimetry (TG), differential thermogravimetric analysis (DTA), and derivative thermogravimetry (DTG).

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