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应用了从头计算Hartree-Fock方法,在6-31G机组下,对具有多个手性中心的一系列倍半萜类化合物的比旋光度进行了理论计算,理论计算值与实验值符合得较好。因此,可以通过该计算方法来帮助确定倍半萜类化合物的中的手性碳原子的构型。
The ab initio Hartree-Fock method is applied to calculate the specific optical rotation of a series of sesquiterpenoids with multiple chiral centers in 6-31G units. The theoretical calculated values agree well with the experimental values . Therefore, this calculation method can be used to help determine the configuration of the chiral carbon atom in sesquiterpenoids.