Vibrational spectroscopic studies of Isoleucine by quantum chemical calculations

- FT-IR, FT-Raman and UV-visible spectra of Isoleucine in the solid phase were recorded and analyzed.
- The optimized geometry and vibrational wavenumbers were computed using MP2 and DFT (B3LYP) methods.
- Vibrational assignment made by PED calculation by VEDA program.
- Natural atomic analysis explained the intramolecular hydrogen bonding.
- Chemical shift of the title compound were found.