| 4,6-二甲氧基-2-嘧啶氨基甲酸甲酯分子结构与光谱 |
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| 引用本文： | 孙定光,廖显威. 4,6-二甲氧基-2-嘧啶氨基甲酸甲酯分子结构与光谱[J]. 原子与分子物理学报, 2008, 25(3): 656-660 |
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| 作者姓名： | 孙定光 廖显威 |
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| 作者单位： | 四川师范大学化学与材料科学学院,成都,610066 |
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| 基金项目： | 四川省教育厅自然科学项目 |
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| 摘 要： | 运用密度泛函理论B3LYP方法,6-311G*和6-311 G*基函数对4,6-二甲氧基-2-嘧啶氨基甲酸甲酯分子结构与光谱性质进行理论研究,得到分子的平衡结构参数和最大吸收波长.4,6-二甲氧基-2-嘧啶氨基甲酸甲酯分子具有Cs对称性和较大的前线轨道能隙值.基函数对计算结果无影响.
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| 关 键 词： | 4,6-二甲氧基-2-嘧啶氨基甲酸甲酯 光谱 密度泛函理论 |
| 收稿时间： | 2007-04-03 |
The molecular structure and spectra of methyl N-(4,6-dimethoxypyrimidin-2-yl) carbamate |
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| sundingguang and LIAO Xiao-Wei. The molecular structure and spectra of methyl N-(4,6-dimethoxypyrimidin-2-yl) carbamate[J]. Journal of Atomic and Molecular Physics, 2008, 25(3): 656-660 |
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| Authors: | sundingguang and LIAO Xiao-Wei |
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| Affiliation: | si chuan normal university |
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| Abstract: | The molecular structure and spectra properties of methyl N-(4,6-dimethoxypyrimidin-2-yl) carbamate have been studied using density functional theory B3LYP method and 6-311G*, 6-311+G* basis set, and the equilibrious geometry parameters and maximal absorption wavelength of title compound were obtained. Methyl N-(4,6-dimethoxypyrimidin-2-yl) carbamate molecule has Cs symmetry and large energy gap. The basis set has no effect on calculated results. |
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| Keywords: | methyl N-(4 6-dimethoxypyrimidin-2-yl) carbamate spectra density functional theory |
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