QUANTUM CHEMICAL COMPUTATIONS ON LINEAR OPTICAL PHENOMENA OF 2,2'-(6-CHLORO-1,3,5-TRIAZINE-2,4-DIYL)BIS(AZANEDIYL)DIPYRIDIN-3-OL
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 provide an insight into the linear optical properties of 2,2'-(6-chloro-1,3,5-triazine-2,4-diyl)bis(azanediyl)dipyridin-3-ol, static linear polarizability and maximum one-photon absorption (OPA) wavelength values have been calculated by density functional theory (DFT) quantum mechanical computations at B3LYP level. Using DFT at B3LYP level, one can obtain a reasonably accurate description of the static dipole polarizability and optical spectrum of the examined structure. In addition to the linear optical properties, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies have been evaluated by DFT/ B3LYP method.