Structure and DFT calculations of 2-{[3-methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenol

The title compound 2-{[3-Methyl-3-phenyl-cyclobutyl)-thiazol-2-yl]-hydrazonomethyl}-phenol (C 21 H 21 N 3 S 1 O 1 ) crystallizes in the P -1 triclinic space group with a = 5.8880(4) Å, b = 9.5618(5) Å, c = 17.0484(10) Å, α = 80.214(5)°, β = 80.532(5)°, γ = 80.116(5)°. In addition to molecular geometry and packing from X-ray experiment, we have also calculated the molecular geometry and vibrational frequencies of the title compound in the ground state using density functional theory DFT (B3LYP) with the 6–31G( d,p ) basis set. Apart from this, the structure of the title compound is characterized by 1 H NMR, 13 C NMR, IR and UV-vis. Spectra, and the experimental emission energies are compared with the HOMO-LUMO energy gaps calculated by the DFT method.