DFT STUDIES ON VERTICAL TRANSITION WAVELENGTHS, ELECTRIC DIPOLE MOMENTS, FIRST AND SECOND FRONTIER MOLECULAR ORBITALS OF 4-AMINO-4-NITRO DIPHENYL SULFIDE
Author(s): Seyda Kaplan1, Mustafa Karakaya2, Aysun Gozutok3, Yusuf Ceylan4, Nuretdin Eren5, Mehmet Taser6, Asli Karakas7
- 1. Selcuk University, Faculty of Sciences, Department of Physics, Campus, Konya, Turkey
- 2. Department of Energy Systems, Faculty of Engineering & Architecture, Sinop University, Sinop 57000, Turkey
- 3. Selcuk University, Faculty of Sciences, Department of Physics, Campus, Konya, Turkey
- 4. Selcuk University, Faculty of Sciences, Department of Physics, Campus, Konya, Turkey
- 5. Selcuk University, Faculty of Sciences, Department of Physics, Campus, Konya, Turkey
- 6. Selcuk University, Faculty of Sciences, Department of Physics, Campus, Konya, Turkey
- 7. Selcuk University, Faculty of Sciences, Department of Physics, Campus, Konya, Turkey,
Abstract: 4-Amino-4-nitro diphenyl sulfide has been designed for the study of its linear optical properties. To reveal the linear optical characterization for the title compound; the electric dipole moment and one-photon absorption (OPA) wavelength values have been calculated using quantum mechanical procedure (density functional theory (DFT)). Besides, to obtain the structural characterization of the studied molecule; the highest occupied molecular orbitals (HOMO), the lowest unoccupied molecular orbitals (LUMO) and the HOMO-LUMO band gaps for first and second frontier orbitals have been theoretically determined by DFT/ B3LYP method.