Julolidine derivative of the new schiff base compound by experimental and quantum mechanical methods examination

In this thesis study, Julolidine derivative with Schiff-based 9-((((8- hydroxy-1,1,6,6-tetramethyl-2,3,6,7-tetrahydro-1H,5H-prido[3,2,1-ij] quinoline-9il)methylene) hydrazono) methyl)-1,1,7,7-tetramethyl-2,3,6,7- tetrahydro-1H,5H pyrido [3,2,1-ij]quinolin-8-ol) (HBTQ) molecule, which is not available in the literature, was synthesized. The synthesized compound was examined using the XRD method, FT-IR and UV-Vis spectroscopic techniques. Geometric parameters (bond length, angles, etc.) of the molecule were determined using structure analysis techniques. Intramolecular interactions were analyzed. Gaussian 09 package program was used for theoretical calculations. Geometric optimizations of the molecule and total energy calculations were carried out using DFT (B3LYP), HF and DFT (WB97X-D) methods with the 6-311G(d,p) basis set. In addition, visualization of the structure and analysis of the outputs were carried out with Gauss-View software. The optimized geometry, energy, dipole moment, atomic charges, molecular electrostatic potential maps, IR and UV-vis, NMR values, electronic, thermodynamic and nonlinear optical properties of the molecule were examined theoretically. It has been observed that experimental and quantum mechanical results were in agreement with each other. Molecular docking study with B-DNA of the optimized new Julolidine derivative Schiff base molecule was carried out using the DFT (B3LYP) method and 6-311G(d,p) base set.