Theoretical insight to the complexation of some transition metals with cryptand

  • Nasibeh Dehghani
  • Bahram Ghalami-ChoobarEmail author
  • Masoud ArabiehEmail author
  • Hamid Dezhampanah
Original Research


The most practicable complexes formed between Cryptand[2.2.2] and hydrated Mn(II), Fe(II), Co(II), Ni(II), Cu(II), and Zn(II) cations (denoted as [ML]+2) were modeled using computational chemistry methods. The energies of complexation reactions were calculated in both gas phase and solution at B3LYP/6-31+G(d) and B3LYP/6-311++G(3df,2pd) levels of theory. The accuracy of selected computational methods was confirmed with comparison between available X-ray data and computational results. The results suggested that [CuL]+2 and [CoL]+2 structures could be the most and the least stable systems, respectively. The nature of metal-ligand interactions based on quantum theory of atoms in molecule (QTAIM) was discussed for all the complexes. This analysis confirmed the ionic nature of metal-ligand interactions due to electron density values for M-O bonds and M-N interactions. Natural bond orbital (NBO) and natural energy decomposition analysis (NEDA) were utilized to explain more details of interaction between divalent cations and donor atoms of the ligand.


Cryptand Complexation DFT NBO AIM NEDA 



We gratefully acknowledge the graduate office of University of Guilan for supporting of this work. M Arabieh would like to thank Dr. Rahil Yazdanshenas for her kindly support to Samyar.

Supplementary material

11224_2018_1268_MOESM1_ESM.docx (3 mb)
ESM 1 (DOCX 3034 kb)


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Authors and Affiliations

  1. 1.Department of ChemistryUniversity of GuilanRashtIran
  2. 2.Department of Chemistry, Faculty of ScienceUniversity of GuilanRashtIran
  3. 3.Nuclear Science and Technology Research InstituteTehranIran

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