Published on April 2019 | Materials Science

Spectral, structural and theoretical studies of α‒methyl trans cinnamaldehyde semicarbazone

A novel semicarbazone, α‒methyl trans cinnamaldehyde semicarbazone has been synthesized and characterized by elemental analysis, FT-IR, FT-Raman, NMR and UV-Visible spectral techniques. The single crystal X-ray diffraction study of the isolated crystals of the compound reveals that the compound crystallizes in triclinic Pī space group with cell dimensions a = 7.1821(4) Å, b = 14.9090(13) Å, c = 16.1096(11) Å, α = 84.496(4)°, β = 79.046(3)° and γ = 80.758(3)°. The thermal stability of the compound was investigated by thermogravimetry. The DFT calculations of the title compound were performed by B3LYP 6‒31++G (d,p) level of theory by using Gaussian 09 programme.