Experimental and theoretical study of a novel synthesized thiophene compound

The structural of dibenzo[b,d]thiophene-2,8-diamine (C12H10N2S) has been characterized using single crystal X-ray diffraction (XRD), FT-IR and H-1 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 P2(1)2(1)2(1) with the unit cell dimensions a = 5.8347 (1) angstrom, b = 10.0895 (4) angstrom, c = 17.1142 (8) angstrom, V = 1007.50 (6) angstrom(3). The calculated results reveal that the optimized geometries can well reproduce the crystal structure. The theoretical vibrational frequencies and H-1 NMR chemical shift values show good agreement with the experimental data. (C) 2017 Elsevier B.V. All rights reserved.