1-(3,4-Di-fluoro-benz-yl)-4-(4-methyl-phenyl-sulfon-yl)piperazine.

In the title compound, C18H20F2N2O2S, the central piperazine ring adopts a chair conformation. The dihedral angle between the two benzene rings is 40.20°, whereas those between the piperazine ring (considering the best fit plane through all the non-H atoms) and the sulfonyl-bound benzene and di-fluoro-benzene rings are 74.

Vibration and DFT analysis of 2-methyl-3-nitrophenyl isocyanate and 4-methyl-2-nitrophenyl isocyanate.

Vibrational spectra of 2-methyl-3-nitrophenyl isocyanate and 4-methyl-2-nitrophenyl isocyanate, in the spectral region 4000-100 cm(-1), have been measured and assigned. Conformational and harmonic frequency analyses have been performed at B3LYP/6-311G(∗) level of calculations. The two stable conformers, cis and trans, have been computed for each of the molecules.