Investigation of crystal and molecular structures of Schif base compounds including thiophene by experimental and theoretical methods

In this study, (E)-2-fluoro-N-((5-nitrothiophen-2-yl)methylene)aniline (I), (E)-3-fluoro-N-((5-nitrothiophen-2-yl)methylene)aniline (II) and (E)-4-fluoro-N-((5-nitro thiophen-2-yl)methylene)aniline (III), Schiff base compounds have been synthesized, their crystal structures have been characterized by X-ray diffraction and FT-IR methods. In the theoretical studies of the molecular structures, Gaussian 09W software package was used. The theoretical calculations of the crystals were performed using the Hartree-Fock and Density Functional Theory methods. The 6-311++G(d,p) was chosen as basis set for the theoretical calculations. The energies of molecules, charges, dipole moments, molecular electrostatic potentials and the frontier orbitals were obtained by theoretical calculations.