摘要
利用Gaussian优化γ-亚麻酸合成二高-γ-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 analyzed to state the stability and active sites of the intermediates. Then the optimized results were compared with the actual detection spectrum to prove the correctness of the synthesis technology and provide theoretical analysis for the technological research.
出处
《南阳理工学院学报》
2011年第2期91-94,125,共5页
Journal of Nanyang Institute of Technology
基金
河南省重点科技攻关项目(102102210010)
