The Electronic Structures Researching Aza-bridged Calixarenetriazine And Tetraazaparacyclophanes And Synthesis Of New Tetraazaparacyclophanes

In this thesis three parts of theoretical and experimental studies have been investigated, (1) Electronic structures of Aza-bridged calixarenetriazine, intermediates and Tetraazaparacyclophanes have been studied by using density functional theory (DFT) method; (2) five new designed tetraazaparacyclophanes have been synthesized by experimental method; (3) pyrimidine ring calixarene have been studied by synthesizing.The eleven aza-bridged calixarenetriazine and intermediates, which are synthesized by our group members, have been used to optimize the geometries, obtaining their stable geometric structures at B3LYP/6-31G level. Based on this, we have calculated the properties of harmonious frequency and charge and population and NMR respectively. Through calculation, we have (1) obtained these compounds' spatial geometries and the magnitude of holes of them, (2) theoretically proved the stable probability of these compounds and got the active point of reaction, (3) compared calculated spectrums with experimental and discovered that calculated results are in agreement with experimental data. All above discusses proves the method can be probably used to investigate these compounds in this Chapter and the calculations can give supplement to experimentsThe same method have been first employed to compute 5 designed tetraazaparacyclophanes, the calculated results is similar as those obtained at the second part, except for the following two parts. (1) Several geometries of the same compound have been studied on the aspect of stability and formed mechanism. (2) The magnitudes of activity of the two similar compounds have been discussed and the results are in agreement with the following experimental data. Based on these theoretical researches, we have synthesized the two compounds and modified conventional reaction steps. After that the IR and ~1HNMR and MS have been employed to prove the existence of these compounds. In addition, we have compared the experimental results with computed data and proved they are similar with each other. Finally, the interesting property has been got by comparison spectrum, it is that the water can be contained in one of the two compounds.The four pyrimidine ring calixarenes were designed, and those intermediates have been synthesized. The conditions of synthesizing pyrimidine ring calixarenes have been studied.