青霉素模型化合物的密度泛函研究

Applying the Method of Density Functional Theory to Model Chemical Compound of Penicillin

用密度泛函理论的BLYP方法,在6-311+G*基组水平上对青霉素的3个模型化合物的几何构型和红外光谱进行了优化、计算和归属,得到每个模型化合物羰基的红外频率,从而确定了青霉素的结构.同时,文中还分析了3种模型化合物的几何构型和红外光谱的变化原因,证实了密度泛函理论计算方法对研究大分子结构的可行性.

After the geometric structure and infrared spectrum of three model chemical compounds of penicillin being optimized, calculated and relegated at 6-311＋G^＊ basis set level with the method of BLYP of density functional theory, infrared frequency of each model chemical compound carbony is attained and the structure of penicillin is therefore defined. Meanwhile, the cause of change of geometric structure and infrared spectrum of model chemical compounds is analyzed and the feasibility of studying big molecule with the method of density functional theory is proved.