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DFT Analysis of Copper(II) Complexes of cis-1,2-Diaminocyclohexane (Dach), [Cu(Dach) 2 (N 3 )]Cl·3H 2 O and [Cu(Dach) 2 -Ag(CN) 2 -Cu(Dach) 2 ][Ag(CN) 2 ] 3

  • S. Nawaz
  • , W. Zierkiewicz
  • , M. Michalczyk
  • , A. Ghaffar
  • , F. Jabeen
  • , S. Ahmad

Research output: Contribution to journal › Article › peer-review

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Abstract

Theoretical structures of copper(II) complexes of cis-1,2-diaminocyclohexane (Dach), [Cu(Dach) 2 (N 3 )]Cl·3H 2 O (1) and [Cu(Dach) 2 -Ag(CN) 2 -Cu(Dach) 2 ][Ag(CN) 2 ] 3 (2) are predicted by DFT calculations. The DFT results reveal that the experimental structures are better reproduced by the calculations for complexes in a water solvent using the polarizable continuum model (PCM) rather than those performed for the system in the gas phase. Complex 1 was theoretically predicted with better accuracy than complex 2. Atomic charges and spin densities are calculated for the model complexes by the natural bond orbital (NBO) analysis.

Original languageEnglish
Pages (from-to)556-563
Number of pages8
JournalJournal of Structural Chemistry
Volume60
Issue number4
DOIs
StatePublished - 1 Apr 2019
Externally publishedYes

Keywords

  • azide
  • cis-1,2-diaminocyclohexane
  • copper(II)
  • DFT calculations
  • dicyanidoargentate(I)

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