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化学学报
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化学学报 ›› 2006, Vol. 64 ›› Issue (1): 9-16. 上一篇    下一篇

研究论文

4,6-二甲氧基-2-[甲氧脲基硫代脲基]嘧啶的合成、晶体结构和理论计算

黄洁1，宋纪蓉*,1，任莹辉1，马海霞1, 王花丽1，胡怀明2，文振翼3   

  1. (1西北大学化工学院 陕西省物理无机化学重点实验室 西安 710069)
    (2西北大学化学系 西安 710069)
    (3西北大学现代物理研究所 西安 710069)
  • 投稿日期:2005-04-06 修回日期:2005-09-14 发布日期:2006-01-14
  • 通讯作者: 宋纪蓉

Preparation, Crystal Structure and Theoretical Calculation of 4,6-Dimethoxy-2-(methoxycarbamidothiocarbamido)pyrimidine

HUANG Jie1, SONG Ji-Rong*,1, REN Ying-Hui1, MA Hai-Xia1, WANG Hua-Li1, HU Huai-Ming2, WEN Zhen-Yi3   

  1. (1 Shaanxi Key Laboratory of Physico-inorganic Chemistry, Department of Chemical Engineering,
    Northwest University, Xi'an 710069)
    (2 Department of Chemistry, Northwest University, Xi'an 710069)
    (3 Modern Physics Institute, Northwest University, Xi'an 710069)
  • Received:2005-04-06 Revised:2005-09-14 Published:2006-01-14
  • Contact: SONG Ji-Rong

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865

被引次数

29

利用2-氨基-4,6-二甲氧基嘧啶在干燥条件下与硫氰酸钾、氯甲酸甲酯在乙酸乙酯溶液中反应制得4-(4,6-二甲氧基嘧啶-2-基)-3-硫代脲酸甲酯, 在二甲基甲酰胺溶液中培养出单晶, 通过X射线单晶结构分析法测定分子结构和晶体结构, 晶体属单斜晶系, 空间群为C2/m, 晶胞参数为: a＝1.6672(3) nm, b＝0.66383(12) nm, c＝1.1617(2) nm, β＝109.275(2)°, V＝1.2136(4) nm3, Dc＝1.490 g/cm3, μ＝0.281 mm－1, F(000)＝568, Z＝4, R1＝0.0341, wR2＝0.1042. 运用Gaussian 03程序, 在6-311G的基组水平上, 用HF, MP2以及B3LYP三种计算方法对标题化合物进行了几何全优化, 并对其成键情况及自然键轨道(NBO)进行了分析.

关键词: 4-(4,6-二甲氧基嘧啶-2-基)-3-硫代脲酸甲酯, 2-氨基-4,6-二甲氧基嘧啶, 晶体结构, 量子化学计算, 自然键轨道(NBO)

4,6-Dimethoxy-2-(methoxycarbamidothiocarbamido)pyrimidine was synthesized by mixing 2-amino-4,6-dimethoxypyrimidine, KSCN and ClCOOCH3 in ethyl acetate. The structure was characterized by elemental analysis and IR. The single crystal structure was determined by X-ray diffraction analysis. The crystal belongs to monoclinic system with space group C2/m and cell parameters: a＝1.6672(3) nm, b＝0.66383(12) nm, c＝1.1617(2) nm, β＝109.275(2)°, V＝1.2136(4) nm3, Dc＝1.490 g/cm3, μ＝0.281 mm－1, F(000)＝568, Z＝4, R1＝0.0341, wR2＝0.1042. The theoretical investigation of the title compound as a structure unit was carried out by HF/6-311G, MP2/6-311G and B3LYP/6-311G methods, and the atomic charges and natural bond orbital analysis were also discussed.

Key words: 4,6-dimethoxy-2-(methoxycarbamidothiocarbamido)pyrimidine, 2-amino-4,6-dimethoxypyrimidine, crystal structure, theoretical calculation, natural bond orbital (NBO)