2-butanimine构象的振动频率分析 |
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引用本文: | 傅惠,周正宇. 2-butanimine构象的振动频率分析[J]. 曲阜师范大学学报, 2003, 29(2): 71-76 |
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作者姓名: | 傅惠 周正宇 |
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作者单位: | 曲阜师范大学化学系,曲阜师范大学化学系 273165,273165,山东省曲阜市,山东大学晶体材料国家重点实验室,250100,山东省济南市 |
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基金项目: | 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 |
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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21.3cm^-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.
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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 |
文章编号: | 1001-5337(2003)02-0071-06 |
修稿时间: | 2002-06-28 |
CONFORMATION AND VIBRATIONAL FREQUENCIES OF 2-BUTANIMINE |
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Abstract: | 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. |
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Keywords: | conformation vibrational frequency 2-butanimine |
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