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用量子化学半经验方法和从头算对二苯并四氮杂犤14犦轮烯(Tmtaa)离子及其金属配合物的电子结构进行了详细的研究.讨论了轮烯金属配合物合成的模板效应及金属离子半径大小对模板效应的影响作用,对其亲电取代反应的活性位置作了相应理论解释.依据理论计算结果指导了轮烯配合物的定向亲电取代反应及新金属配合物的合成尝试,理论计算与实验事实基本一致.Tmtaa-Ni等配合物及其亲电取代反应产物的1HNMR谱、19FNMR谱表明金属配合物中金属离子对位C7、C16上的H原子被取代,与理论计算结果十分一致.
The electronic structure of dibenzotetraazulene (Tmtaa) ions and their metal complexes has been studied in detail by semi-empirical methods and ab initio calculations. The template effects of the synthesis of the metallopropene complexes And the influence of the radius of metal ions on the template effect, the corresponding theoretical explanations for the active sites of electrophilic substitution reaction are given.The theoretical calculations indicate the direct electrophilic substitution reaction of the olefins and the synthesis of new metal complexes Attempts, theoretical calculations and experimental facts are basically the same .Thtaa-Ni and other complexes and their electrophilic substitution reaction products 1HNMR spectrum, 19FNMR spectra show that the metal complex para-metal C7, C16 on the H atom is replaced, and theory The calculation results are very consistent.