Theoretical Calculations Of Methoxy Substitution Cycloparaphenylene And Characterization,Bioimaging Properties Of The Prepared Nanomaterial

The design and optimization of fluorescent molecules plays an important role in research fields such as life science and materials science.Most current optimizations of fluorophores for bioimaging are based on some fluorescent core structures reported more than a century ago,and exploring and developing new structural types of fluorescent cores is an important challenge in the field.Cycloparaphenylene(CPP)molecules exhibit excellent host molecular characteristics due to their cyclic conjugated system,they exhibit unique optical properties.However,there are few reports on the research of CPP as a new type of fluorescent dye and developed into a new bioimaging tool.In this dissertation,based on the theoretical calculation,the structure,molecular orbital and electronic spectrum of Dimethoxy-[10]CPP(1)and Dimethoxy-[12]CPP(2)were studied.The preparation of nanomaterials containing molecule 1 and its application in fluorescence imaging of biological cells were preliminarily explored.The details are as follows:1.Based on the theoretical calculation,ground state geometry optimization of molecule 1 and 2 was carried out and the structural configuration with the lowest energy was obtained.The strain energies of two carbon nanoring molecules were calculated respectively by the method of isodesmic reaction.Using the transition state analysis method,the racemization process was described.The electronic absorption spectrum was obtained through the calculation of the excited state,and the excitation characteristics of the theoretical spectrum were analyzed according to the frontier orbital energy level and electron distribution.2.Taking Dimethoxy-[10]CPP(1)as an example,the preparation,characterization,and cytofluorescence test were carried out.The 1@F127 complex with good water dispersibility was prepared by coating it with non-ionic surfactant poloxamer(F127).The preparation conditions such as the molar ratio of sample molecule 1 to F127 and temperature and their effect on the morphology and structure of the 1@F127 complex were studied.3.The application of the 1@F127 complex in fluorescence imaging of biological cells was explored by laser confocal fluorescence microscopy.The experimental results proved that the 1@F127 complex could be taken up by cells and has the characteristics of fluorescence imaging.In summary,this study synthesized a new carbon nanohoop complex,calculated its structural characteristics,and explored its intracellular fluorescence imaging ability,which provides a reference for the application of carbon nanohoop structures in biomedicine.