Crystal Structure, molecular, electronic and spectral analysis of (E)-2-iodo-N-((5-nitrothiophen-2-yl)methylene)aniline using experimental and theoretical approaches

Schiff bases compounds are of the great interest in many fields of chemistry and biochemistry. In this study, a new Schiff base compound C₁₁H₇IN₂O₂S has been synthesized and characterized using FT-IR and single-crystal X-ray diffraction method. The compound crystallizes in the monoclinic space group P21/n. The molecular geometry obtained from the X-ray structure determination was optimized using Density Functional Theory (DFT/B3LYP) method with the 6-311G++(d, p) basis set in ground state [1]. The vibrational frequencies, gauge including atomic orbital (GIAO) 1H and 13C -NMR chemical shift values and electronic properties in the ground state were investigated same level of theory. For the purpose of the structural conformity of the title molecule, the theoretical results were compared with the experimental values and similar literature [2, 3]. This comparison indicated that the theoretically calculated results are in agreement with the experimental data on the whole.