Synthesis, experimental and theoretical studies of two cocrystals in 1:1 stoichiometric ratio from 4,4-bithiazole-2,2-diamine with two hydrogen acceptor molecules

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• 作者：ZOHREH RASHIDI RANJBAR ; ALI MORSALI
• 关键词：Co ; crystal ; 4 ; 4-bithiazole ; 2 ; 2-diamine ; X ; ray crystallography ; thermal analysis ; theoretical studies ; DFT
• 刊名：Journal of Chemical Sciences
• 出版年：2015
• 出版时间：November 2015
• 年：2015
• 卷：127
• 期：11
• 页码：2015-2021
• 全文大小：1,250 KB
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• 作者单位：ZOHREH RASHIDI RANJBAR (1)
  ALI MORSALI (2)
  
  1. Department of Chemistry, Faculty of Sciences, Shahid Bahonar University of Kerman, P.O. Box 76169-133, Kerman, Iran
  2. Department of Chemistry, Faculty of Sciences, Tarbiat Modares University, P.O. Box 14115-175, Tehran, Islamic Republic of Iran
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Chemistry
  
• 出版者：Springer India
• ISSN：0973-7103

文摘

This paper reports synthesis, characterization and theoretical studies of two 1:1 stoichiometric ratio cocrystals of 4,4-bithiazole-2,2-diamine (DABTZ) with 2,5-bis(4-pyridyl)-1,3,4-oxadiazole (bpo) and 1,3-bis(4-pyridyl)ethane (bpa). These cocrystal compounds have been prepared by slow evaporation method and characterized by elemental and thermal analysis, FTIR, 1H and 13C-NMR spectroscopies and X-ray crystallography. X-ray crystal analyses show that these structures [(DABTZ) (bpo)] and [(DABTZ) (bpa)] have crystallized in monoclinic forms with space groups of P2 ₁/n and C _2/c, respectively. These structures were studied theoretically and the results are in good agreement with the experimental data.