Structure And Properties Studies On The Novel Cyclohexadiene And Hexasubstituted Benzene Derivatives

Cyclohexadienes and benzene derivatives are very important organic compounds,the synthesis of them have great meaning on synthetic chemistry and organicchemistry methodologies, they also have practical value in relevant sectors such asbiological chemistry, pharmaceutical chemistry, materials chemistry and so on.In the process of zirconium-mediated synthesizing benzene derivatives, a novelcyclohexadiene was founded. Its structure was determined via NMR and X-rayanalysis. The reaction mechanism was also discussed. Using the thermalelectrocyclization, the hexatriene was quantitatively converted to novel asymmetrichexasubstituted cyclohexadiene.What’s more, the molecular structure of benzene derivatives with differentsubstituting groups had been studied via NMR and X-ray analysis. The effects ofdifferent substituent for structural symmetry were determined, and concluding thatbond lengths of C-Si and C-O are influenced by the steric hindrance of substituents onthe central benzene ring, the disordered structure of ethyl group has less influence tothe symmetry in molecule structure and the disordered structure of thienyl group hasmore influence to the symmetry in molecule structure.Based on the study of hexasubstituted benzenes structure, in order to determinethe performance of different benzene derivatives’ carrier transport properties,theoretical studies have been carried, too. The results showed as follows: the bulkmaterial of dimethyl4,5-dimethyl-3,6-di(thiophen-2-yl)phthalate (compound s-2)could gain high luminous efficiency though balance transfer of two carriers, thestructure of compound m-1benefits for electronic input and transmission, and it hasgood hole-transporting abilities, thus has the better photoelectric performance.