摘要
应用量子化学HF/3-21G从头算法得到了20种有机分子的优势构象,利用HF/3-21G和分子图形学技术获得其电子结构参数和几何结构参数,并将这些参数与有机物对蝴蝶幼虫的麻醉活性相关联.结果表明,有机物麻醉活性与分子的范德华体积、分子最低空轨道能和分子偶极矩之间存在良好的多元线性相关性,成功地建立有机物对蝴蝶幼虫麻醉活性的构效关系式.
20 organic molecules were optimized using ab initio molecular orbital HF/3-21G method,then they were calculated by using HF/3-21G and the technique of molecule graphics to obtain the parameters of geometric structure and electronic structure.Results show that there is a good multivariate linear relationship between experimental value of anesthesia active for arenicola larvae and van der waals volumes of organic molecule,lowest unoccupied orbital energies and electric dipole moments of organic molecules.Successful QSAR with correlation for organic molecules was developed.
出处
《分子科学学报》
CAS
CSCD
2004年第1期60-62,共3页
Journal of Molecular Science
基金
国家自然科学基金资助项目(20171034)
