Yoğunluk fonksiyonu teorisi ve hartree- fock metotları yardımıyla, p-benzofenonoksıkarbonılfenil akrılat molekülünün yapısal, titreşimsel ve elektronik özelliklerin incelenmesi

The main objective of this thesis is to characterize a title compound, p-benzophenoneoxycarbonylphenyl acrylate (BPOCPA) by means of experimental and theoretical evidences. The spectroscopic properties of the compound are experimentally examined by Fourier transformation-infrared (FTIR) spectra (in the region 400?4000 cm?1), nuclear magnetic resonance (NMR) chemical shifts (with a frequency of 400 MHz), and ultra violet-visible (UV?vis) spectra (in the wavelength range of 400?700 nm). For the theoretical studies, the optimized molecular structures, vibrational frequencies including infrared intensities and Raman activities, corresponding vibrational spectra interpreted with the aid of normal coordinate analysis based on scaled density functional force field, atomic charges, thermodynamic properties, UV?vis spectra, 1H and 13C NMR chemical shifts of the BPOCPA monomer are analyzed in the ground state with the aid of ab initio Hartree?Fock (HF) and the density functional theory (B3LYP) with the standard 6-311++G(d,p) level of theory for the first time. All the results obtained show that the vibrational frequencies, absorption wavelengths and chemical shifts (especially calculated form DFT/B3LYP) are observed to be in good agreement with the available experimental data. According to the comparison between experimental results and theoretical data, the calculation levels chosen play an important role in understanding of dynamics of the title compound studied in this work. Moreover, not only are the frontier molecular orbitals (highest occupied molecular orbital called as HOMO, and lowest unoccupied molecular orbital named as LUMO), molecular electrostatic potential (MEP) and electrostatic potential (ESP) simulated in detail but the dipole moment, softness, electronegativity, chemical hardness, electrophilicity index, transition state and energy band gap values being responsible for the potential technological and industrial applications are also discussed clearly. Based on the investigations, the BPOCPA molecule with the specific regions is found to be useful to bond metallically and interact intermolecularly. Moreover, the electronegativity, hardness, softness and electrophilicity index calculated demonstrate that the monomer synthesized may be functional in the optic and opto-electronic applications.