论文部分内容阅读
用分子动力学模拟退火找出手性环丙烷螺环化合物（Ｃ２１Ｈ２１ＮＯ３）的最低能量构型后，用半经验量子化学方法ＡＭ１、ＰＭ３优化了该化合物的构型，优化计算所得的结构参数与Ｘ射线晶体测定结果基本一致，并对其进行了振动分析，指认了该化合物各类型振动的红外特征吸收峰．在此基础上用同样方法即分子动力学、ＡＭＩ、ＰＭ３预测了合成手性环丙烷螺环化合物时伴随产生的手性二氢呋喃衍生物（Ｃ２１Ｈ２１ＮＯ３）的结构参数．用此结构参数对其进行了振动分析，获得了与该化合物各类型振动的红外特征吸收峰较一致的结果．
After the lowest energy configuration of chiral cyclopropane spiro compound (C21H21NO3) was found by molecular dynamics simulation annealing, the configuration of the compound was optimized by semiempirical quantum chemical methods AM1 and PM3. The structure parameters were optimized with X Ray crystal determination results are basically the same, and its vibration analysis, to identify the various types of compounds of the infrared vibration characteristic absorption peak. On the basis of this, the structural parameters of the chiral dihydrofuran derivatives (C21H21NO3) which accompany the synthesis of chiral cyclopropane spiro compounds were predicted by the same method, namely molecular dynamics, AMI and PM3. The structural parameters were used to analyze the vibration, and the results were consistent with the infrared absorption peaks of various types of vibration of the compound.