COMPUTATIONAL STUDY ON DIPOLE POLARIZABILITIES AND ONE-PHOTON ABSORPTION WAVELENGTHS OF ETHYLENIC LINKAGE WITH DONOR-ACCEPTOR SUBSTITUENTS
Author(s): Mehmet Taser1, Mustafa Karakaya2, Yusuf Ceylan3, Nuretdin Eren4, Mehmet Hakan Colpan5, Aysun Gozutok6, 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: To understand linear optical characterization of an ethylenic linkage with donor-acceptor substituents, we have computed the one-photon absorption (OPA) wavelengths and static linear polarizability utilizing density functional theory (DFT). The OPA and dispersion-free dipole polarizability results have been found to be rather adequate for assessing connectivities between the electronegativities of donor-acceptor groups and linear optical properties. Using DFT at B3LYP level, one can obtain a reasonably accurate description of the optical spectrum and static linear polarizability of the studied structure.