Investigation of structural, spectroscopic, electronic and nonlinear optical properties with DFT method of some compounds containing picric acid

In this study, some picric acid derivatives which were synthetically synthesized but not studied theoretically, were optimized with the basic set 6-311++G(d,p) using B3LYP and HSEh1PBE methods with the help of Gaussian 09W and GaussianView 5 package program. In this case, structural parameters such as bond length, bond angle were calculated. Then IR spectra were drawn and 1 H and 13 C NMR values were obtained and vibration analysis was performed to analyze the structure. All obtained data were compared with experimental results. Nonlinear optical properties (NLO) of the molecules were examined and natural bond orbital (NBO) analysis was performed. Addiationally, MEP and UV-Vis analysis of these molecules were done. Keywords: Picric acid, Spectroscopy, DFT, NBO, NLO, IR, NMR, UV-Visible, HOMO- LUMO