DOAJ
Open Access
2020
Modelling studies on the investigation of non-linear optical properties of some ExnBox cyclophanes
Majid Rezaeıvala
Koray Sayın
Abstrak
Modelling studies on some ExnBox Cyclophanes were performed at HF/6-31G(d) level. Structural properties are examined in detail. Density of state (DOS) spectrum and molecular orbital energy diagram of related compounds at ground state were calculated and contour plots of significant molecular orbitals were investigated in detail. Some quantum chemical descriptors were calculated in the gas phase to examine the non-linear optical properties. Finally, UV-VIS spectrum of the mentioned compounds was calculated and examined in gas phase, toluene, chloroform, ethanol, methanol, 1,2-ethanediol, water and n-methylformamide-mixture. As a result, EX2.2Box4+ was found as the best candidate to NLO applications.
Topik & Kata Kunci
Penulis (2)
M
Majid Rezaeıvala
K
Koray Sayın
Akses Cepat
Informasi Jurnal
- Tahun Terbit
- 2020
- Sumber Database
- DOAJ
- DOI
- 10.17776/csj.683463
- Akses
- Open Access ✓