Theoretical studies on the structural properties of 2,3-bis(furan-2-yl)pyrazino-[2,3-f][1,10]phenanthroline

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• 作者：Z. Sadeghian
• 关键词：2 ; 3 ; bis(furan ; 2 ; yl)pyrazino[2 ; 3 ; f][1 ; 10]phenanthroline ; density functional theory ; theoretical calculations ; LanL2DZ level ; B3LYP level
• 刊名：Journal of Structural Chemistry
• 出版年：2015
• 出版时间：December 2015
• 年：2015
• 卷：56
• 期：7
• 页码：1295-1298
• 全文大小：293 KB
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• 作者单位：Z. Sadeghian (1)
  
  1. Department of Chemistry, Faculty of Science, Imam Khomeini International University, Qazvin, Iran
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Inorganic Chemistry
  Physical Chemistry
  Atoms, Molecules, Clusters and Plasmas
  Atomic and Molecular Structure and Spectra
  Solid State Physics and Spectroscopy
  Russian Library of Science
  
• 出版者：Springer New York
• ISSN：1573-8779

文摘

This paper reports the optimized geometrical parameters of the stationary point for 2,3-bis(furan- 2-yl)pyrazino[2,3-f][1,10]phenanthroline. The calculations are performed using the density functional theory (DFT) method at the B3LYP/ LanL2DZ level. Bond lengths and bond angles are determined for the compound and the amount of bond hybridization is calculated according to the natural bond orbital theory (NBO). The energy of frontier orbitals (HOMO and LUMO) are computed. In addition, the calculated data are accurately compared with the experimental results. This comparison shows that our theoretical data are in reasonable agreement with the experimental values.