Experimental and theoretical study of a novel synthesized thiophene compound

Abstract

The structural of dibenzo[b,d]thiophene-2,8-diamine (C12H10N2S) has been characterized using single-crystal X-ray diffraction (XRD), FT-IR and 1H NMR techniques. The molecular geometric parameters, normal mode frequencies and the corresponding vibrational assignments, gauge-including atomic orbital (GIAO) 1H chemical shift values of the title compound in the ground state have been calculated using the Hartree-Fock (HF) and density functional (B3LYP) methods with 6-31G(d,p) basis set. Vibrational assignments have been made by the potential energy distribution (PED) analyses. The compound crystallizes in Orthorhombic space group P212121 with the unit cell dimensions a = 5.8347 (1) Å, b = 10.0895 (4) Å, c = 17.1142 (8) Å, V = 1007.50 (6) Å3. The calculated results reveal that the optimized geometries can well reproduce the crystal structure. The theoretical vibrational frequencies and 1H NMR chemical shift values show good agreement with the experimental data.