Experimental and theoretical investigation of 5-para-nitro-benzylidene-thiazolidine-2-thione-4-one molecule

The molecular vibrations of 5pN-BTT were investigated by FT-IR and FT-Raman spectroscopies and the vibrational spectrum of the solid state 5pN-BTT compound has been assigned based on DFT calculations at B3LYP level of theory using the standard 6-31G(d) basis set.