Molecular structure, spectroscopic characterization (FT-IR, FT-Raman, UV and NMR), HOMO and LUMO analysis of 3-ethynylthiophene with DFT quantum chemical calculations

- Molecular structure of 3-ethynylthiophene was investigated.
- The FT-IR and FT-Raman spectra of 3-ethynylthiophene were recorded.
- The vibrational frequencies were calculated by DFT method and discussed.
- The complete assignments are performed on the basis of the total energy distribution (TED).
- NMR and UV-Vis spectra were also recorded and compared with calculated ones.