| 阚磊,马宁,魏浩.化学通报,2019,82(4):359-364，349. |
| 2-脲基-4[1H]-嘧啶酮(UPy)衍生物中取代基对其聚集行为的影响 |
| Effect of Substituents on the Aggregation Behavior of 2-ureido-4[1H]-pyrimidinone Derivatives |
| 投稿时间：2018-10-19 修订日期：2018-11-14 |
| DOI： |
| 中文关键词: UPy 氢键 空间位阻 |
| 英文关键词:Ureido pyrimidone Hydrogen bonding Steric hindrance |
| 基金项目:国家自然科学基金项目（21374009） |
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| 中文摘要: |
| UPy结构上的6位取代基会影响UPy结构上的离域π电子云的密度,6位取代基的给电子诱导效应越强,π电子云的密度越大,四重氢键的作用越强。脲基嘧啶酮结构即UPy结构的二聚体存在着最低的势能,表明该结构在体系内最为稳定。随着嘧啶环上的电子云密度增加,离域π键间的电子斥力增强,(001)晶面间距d逐渐增大。异氰酸酯结构的空间位阻的增大会阻碍UPy中的氢原子与相邻的嘧啶酮之间的接触,使得氢键作用强度减弱,同时较大的空间位阻会阻碍嘧啶环间的π–π相互作用,使得(001)晶面间距增大。 |
| 英文摘要: |
| In this paper, UPy derivatives with different 6-position substituents and different isocyanate structures were prepared and the effects of the 6-substituent and isocyanate structure on the formation and aggregation behavior of UPy dimers were studied. The 6-substituent on the UPy structure has effects on the density of the π-electron cloud. The dimer of ureidopyrimidone structure has the lowest potential energy, indicating that the structure is the most stable in the system. With the increase of the electron-donating effect of the 6-substituent, the density of the π-electron cloud increased gradually, indicating a strong hydrogen bond. Due to the increase of the density of the π-electron cloud, the electron repulsion between the π bonds is enhanced, resulting in the (001) interplanar spacing in the derivative gradually increased. The increase of the steric hindrance of the isocyanate structure hinders the π-π interaction between the pyrimidine rings, which will increase spacing of the (001) crystal plane in the derivative. |
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