Investigation of physical and chemical properties of some isoindoline compounds by experimental and theoretical methods

In this study, (2-(4-ethoxyphenyl)isoindoline-1,3-dione ve 2-(3-chloro-4-(4-chlorophenoxy)phenyl)isoindoline-1,3-dione), isoindoline molecules 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, electronic absorption spectrum, molecular electrostatic potentials nonlinear optical analysis and the frontier orbitals were obtained theoreticaly. The experimental and theoretical data are compared with correlation plots.