STATIC LINEAR POLARIZABILITY AND FIRST HYPERPOLARIZABILITY VALUES OF ACETYLENIC LINKAGE HAVING DONOR-ACCEPTOR GROUPS
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: A potential nonlinear optical (NLO) compound acetylenic linkage having donor-acceptor groups has been designed. The NLO properties are expected and can be more or less accurately predicted due to the assembly of the title molecule and theoretical computations of dispersion-free dipole polarizability and first hyperpolarizability. These parameters determined by means of density functional theory (DFT) have been used to reveal the relationship of linear and NLO properties with the molecular structure. The computation results with non-zero values on static first hyperpolarizability indicate that the investigated molecule might possess microscopic second-order NLO behaviour.