Unusual reverse face-to-face stacking in propylene linked pyrazole system: perspective of organic materials

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• 作者：Sunil Kumar Rai ; Priyanka Srivastava ; Hariom Gupta…
• 关键词：2D NOESY ; Density functional theory ; Non ; covalent interactions ; Pyrazole ; Single crystal X ; ray diffraction ; Transmission electron microscopy
• 刊名：Structural Chemistry
• 出版年：2015
• 出版时间：April 2015
• 年：2015
• 卷：26
• 期：2
• 页码：555-563
• 全文大小：1,179 KB
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• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Physical Chemistry
  Theoretical and Computational Chemistry
  
• 出版者：Springer Netherlands
• ISSN：1572-9001

文摘

Flexible dimers 1, 2, and 3 of “pyrazole-derivatives linked with propylene spacer are synthesized and conformational stability in solid, solution, and gaseous states is studied through single crystal X-ray diffraction, 2D NOESY ,and DFT, respectively. The folded conformation of compound 2 is stable in all three states and X-ray diffraction evince that molecule is intramolecularly stacked in reverse face-to-face manner. TEM image of compound 2 exhibits rigid hollow nanospikes with high tendency to form agglomerates.