Modelling studies on the investigation of non-linear optical properties of some ExnBox cyclophanes

摘要

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.