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本工作基于经验参数加和规则预测烯烃类化合物~(13)C化学位移,并已计算机程序化。此程序不仅能预测小分子烯烃结构的~(13)C化学位移,而且对长链聚烯烃结构的化学位移计算也能得到较满意的结果。对于线型与支化结构,程序采用不同的处理方法,使计算值与实际观察值误差在2ppm左右。在计算环烯类化合物化学位移时,由于分子成环效应等影响,其计算值低于观测值。本程序用FORTRAN Ⅳ和编译BASIC两种语言编写,可在PDP11/23、PDP11/24和IBMPC/XT等机上运行。
This work predicts chemical shifts of olefin compounds (13) C based on the sum of empirical parameters and has been computerized. The program can not only predict the chemical shifts of small molecular alkenes but also obtain satisfactory results for chemical shifts of long chain polyolefins. For linear and branched structures, the program uses a different approach to make the calculated and actual observed errors around 2ppm. When calculating the chemical shift of cycloalkenyl compounds, the calculated value is lower than the observed value due to the effects of molecular ring formation and the like. This program is written in FORTRAN Ⅳ and BASIC compiled languages and can be run on PDP11 / 23, PDP11 / 24 and IBMPC / XT machines.