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文章基本信息

  • 标题:Ab Initio Investigation of Physicochemical, Thermodynamical and Spectroscopic Characteristics of Hydantoin Structures
  • 本地全文:下载
  • 作者:Mohammad Ghorbanifaraz ; Ahmad Jafari
  • 期刊名称:International Journal of Innovative Research in Science, Engineering and Technology
  • 印刷版ISSN:2347-6710
  • 电子版ISSN:2319-8753
  • 出版年度:2015
  • 卷号:4
  • 期号:1
  • 页码:18664
  • DOI:10.15680/IJIRSET.2015.0401044
  • 出版社:S&S Publications
  • 摘要:The derivatives of imidazolidine-2,4-dione (hydantoins) are promising candidates inthe new era ofmedicines on account of their wide spread use inthe treatment of high blood pressure, cancer pain and attentiondeficithyperactivity disorder. All geometries of structures, charge distribution and important thermodynamical parameterswere full optimized and obtained at the HF and DFT level of theory using the standard 3-21 and 6-31 basis set underGaussian98 program. On the other side, inter molecular interaction in three position in dimers one to three by usingthese methods were investigated. On the basis ofthese calculations, a considerable model with noticing many electronicand energetic characteristics of these complexes dimer molecules of hydan to in were proposed.
  • 关键词:Hydantion; Ab initio; Gaussian98; Entropy Energy; DFT Theory; Free Energy; HartreeFock.
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