Investigation of spectroscopic properties of molecules by quantum mechanical methods

In this study, the complex molecule of 2-tert-Butyl-9,10-di (naphth-2-yl) anracene (TBADN) was studied. TBADN is an important organic semiconductor in the calculation of refraction index due to its molecular, electronic, photonic and optoelectronic properties. Electronic structures of TBADN complex molecule, vibration frequencies were calculated and infrared and raman spectra were calculated by using different theoretical methods and by using parallel programming and using different base sets. After calculating the equilibrium bond lengths in the molecule, optimization procedures performed to obtain spectroscopic data of the system and information about chemical structures and properties were obtained. In this study, optical band gap, refractive index, infrared spectrum, ultraviolet and visible region spectrum parameters for TBADN organic semiconducting molecule were theoretically calculated and compared with experimental results and literature. Keywords: Ab Initio Calculations, Refractive Index, Density Functional Theory, Spectroscopy, Organic Semiconductors.