FT-IR, FT-Raman, NMR and FMO Analysis of 3-(2- Furyl) Propionic Acid By Quantum Chemical Calculations
نویسندگان
چکیده
In the present study 3-(2-Furyl) Propionicacid (C7H8O3) abbreviated as 32FPA which has biological applications had been investigated with Density functional theory calculations with Gaussian 03 software package. The FT-IR, FT-Raman, NMR spectra of the title compound was recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational wave numbers were investigated with the help of DFT method using B3LYP/6-311++G (d,p) basis set. The observed vibrational wave numbers were compared with the calculated results. The Frontier Molecular Orbital (FMO) Analysis of the title compound has also been carried out and the results were interpreted. KeywordsDFT; FT-IR; FT-Raman; NMR; 3-(2-Furyl) Propionic acid; FMO
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