COMPUTATIONAL STUDIES ON ELECTRIC DIPOLE MOMENT AND QUADRATIC HYPERPOLARIZABILITY OF (5-BROMOPYRIDINE-2,3-DIYL)BIS(SALICYLIDENEAMIN)
Author(s): Ziya Erdem Koc1, Aysun Gozutok2, Yusuf Ceylan3, Nuretdin Eren4, Mehmet Taser5, Mustafa Karakaya6, Asli Karakas7
- 1. Selcuk University, Faculty of Sciences, Department of Chemistry, Campus, Konya, Turkey
- 2. Selcuk University, Faculty of Sciences, Department of Physics, Campus, Konya, 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. Department of Energy Systems, Faculty of Engineering & Architecture, Sinop University, Sinop 57000, Turkey
- 7. Selcuk University, Faculty of Sciences, Department of Physics, Campus, Konya, Turkey
Abstract: To investigate the linear optical and microscopic second-order nonlinear optical (NLO) behaviour of (5-bromopyridine-2,3-diyl)bis(salicylideneamin), we have computed the electric dipole moment and dispersion-free quadratic hyperpolarizability values using density functional theory (DFT). The calculated non-zero electric dipole moment value shows that the title compound might have first hyperpolarizability with non-zero value. 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 also examined by means of DFT.