Synthesis And Theoretical Study Of New Organic Germanium Compounds

In recent years, organic germanium compounds have been widely studied becauseof their good anti-cancer activity and biological activity. With the rapid development ofcomputational chemistry, synthesis and development of new organic germaniumcompounds are entering the stage of using the method of combining the experiment andthe theoretical computation. In this thesis, L-methionine-germanium, which is a newtype of organic germanium compounds, has been synthesized. The density functionaltheory method of quantum chemistry has been applied to calculation the structure andproperties of L-methionine-germanium chelates. The additional theoretical calculationresearch for several new organic germanium compounds which reported by home andabroad has also been studied. This thesis mainly includes the following five parts:1. In order to develop a new drug which can both add essential amino acids andhave cancer-fighting properties, L-methionine-germanium chelates have been prepared,using L-methionine and GeCl4as the starting materials. The structure of the chelateshave been analyzed by XRD, IR, SEM,1H-NMR, GC-MC.2. The structure of Ge（C₅H₉O₂NS）₂have been calculated by using the densityfunctional theory method of Gaussian03quantum chemical packets. Some properties ofthe compounds, such as atomic charge distribution, the front molecular orbital,electronic properties and the absorption spectrum have been studied in order to verify,supplements and perfecting the experiment data.3. The reaction of HGeCl₃with cyclohexene （C6H10） has been systematicallystudied by a density functional theory method. The rate constants are evaluated by usingthe canonical variational transition state theory （CVT） and the canonical variationaltransition state theory with small-curvature tunneling contributions （CVT/SCT） over thetemperature range of200–3500K.4. The compounds of （AP）Ge（II） and （AP）₂Ge（IV） have been studied via using thedensity functional theory method. The atomic charge distribution is determined throughthe natural bond orbital （NBO） analyses. Frontier molecular orbits and IR spectrum ofthese two compounds are respectively discussed. Also, electronic absorption spectrumof the complex is determined via the time-dependent density functional theory（TD–DFT） method.5. The reaction of Et₃GeCH=CH₂+Et₃SiOHâ†'Et₃SiO–Ge–Et₃+CH₂=CH₂hasbeen studied using quantum chemistry methods. The rate constants are also evaluated by using the canonical variational transition state theory （CVT） and the canonicalvariational transition state theory with small-curvature tunneling contributions（CVT/SCT） over the temperature range of200–3500K.