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报道了抗癌新药 β 榄香烯的1 3CNMR化学位移的量子化学计算 .在分子力学MMX和量子化学RHF/6- 31G 或B3LYP/6- 31G 优化结构的基础上进行了两种规范变换方法GIAO和CSGT的Hartree Fock和B3LYP ( 6 31G 基组 )的化学位移计算 .并对计算结果进行了误差分析和线性相关分析 .所有的这些结果中 ,采用GIAO规范变换方法都好于CSGT ,而以GIAO B3LYP/6 31G ∥B3LYP/6 31G 计算的结果最好 ,RMS为 4.3ppm ,相关系数R2 为0 .998,SD为 2 .42 ppm .而GIAO B3LYP/6 31G ∥MMX是一种能兼顾计算时间和计算精度的方法 ,其RMS、R2 和SD分别为 4.9、0 .996和 3.0 4 ppm .
Reported a new chemometric calculation of the 13CNMR chemical shift of β-elemene, a new anti-cancer drug.On the basis of molecular mechanics MMX and quantum chemistry RHF / 6-31G or B3LYP / 6-31G optimized structures, two canonical transformation methods, GIAO And Hartree Fock of CSGT and B3LYP (631G basis set) were calculated, and the results were analyzed by error analysis and linear correlation analysis.All of these results, using GIAO specification transformation method is better than CSGT, and GIAO B3LYP / 6 31G ∥B3LYP / 6 31G calculated the best results, RMS was 4.3ppm, the correlation coefficient R2 was 0.998, SD was 2.42 ppm. And GIAO B3LYP / 6 31G ∥ MMX is a can take into account the calculation time And the method of calculating the accuracy, the RMS, R2 and SD were 4.9,0. 996 and 3.0 4 ppm.