2-butanimine构象的振动频率分析  

CONFORMATION AND VIBRATIONAL FREQUENCIES OF 2-BUTANIMINE

作　　者：傅惠[1] 周正宇[1] 

机构地区：[1]曲阜师范大学化学系,273165

出　　处：《曲阜师范大学学报（自然科学版）》2003年第2期71-76,共6页Journal of Qufu Normal University(Natural Science)

基　　金：国家自然科学基金 ( 2 96 730 2 5 );山东省自然科学基金 ( 99YB0 1);山东大学晶体材料国家重点实验室资助课题

摘　　要：对 2_butanimine的 4种构象性质和结构予以理论分析 ,在较高基组 6 - 311++G 水平上 ,分别用HF ,MP2 ,B3LYP ,BLYP方法计算了 4种构象的结构参数和振动频率 ,并对频率进行了完全指认 .其中BLYP较好地再现了实验结果 ,其C -H反对称伸缩模式的平均绝对偏差低于 2 1.3cm-1.以上结果表明了BLYP作为一种计算方法 ,在确定可测光谱的研究上是一种有前途的方法 .The conformational behavior and structural stability of 2-butanimine were investigated by utilizing ab initio calculation with 6-311++G ** basis set at HF, MP 2, B 3LYP and BLYP levels. The vibrational frequencies of 2-butanimie were computed and complete vibrational assignments were made. BLYP reproduces the observed fundamental frequencies most satisfactorily with the mean absolute deviation of the non-CH stretching modes less than 21.3 cm -1. The results indicate that BLYP calculation is a very promising approach for understanding the observed spectral features.

关 键 词：2—butanimine 构象 振动频率 结构参数 氨基酸 烷基 密度泛函理论 C—H反对称伸缩模式 

分 类 号：O641[理学—物理化学]