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用AM1对呋喃基取代的六种俘精酸酐类分子开环体、闭环体基态与激发态的结构进行了优化,所得俘精酸酐1的开环体基态平衡几何结构与已有的实验结果一致.计算结果能较好地解释俘精酸酐的热稳定性和光致变色性能,对取代基对俘精酸酐结构的影响取得了一些新的认识.根据俘精酸酐1开环体上各碳原子的净电荷密度,讨论了它的~(13)CNMR波谱.
The structures of the open-loop and closed-ring states of the six fulgides substituted with furyl were optimized by AM1. The equilibrium geometry of the open-ring structure of the resulting fulgide 1 was consistent with the experimental results The calculated results can better explain the thermal stability and photochromic properties of fulgides and get some new understanding of the effect of substituents on the structure of fulgides.According to the different carbon atoms Net charge density, its ~ (13) CNMR spectrum is discussed.