Gaussian软件在二高一γ一亚麻酸合成中间体表征方面的应用

摘要

利用Gaussian优化γ一亚麻酸合成二高一γ一亚麻酸的中间体及终产物结构，从零点能、键长、键角、电荷分布等方面说明它们的稳定性及活性部位。通过比较Gaussian优化所得及实际检测的红外图谱，证明合成工艺的正确性，为合成工艺提供理论分析。%Gaussian software was employed to optimize the structure of the synthetic intermediates and the end prudnct of dihomo-γ,-linolenie acid from γ-linolenic acid, and the results of zero point energy, bond length, bond angle and charge distribution were analy