3 years ago

Complexes of Zn(II) and Cd(II) with 2-acetylpyridine -aminoguanidine – Syntheses, structures and DFT calculations

Complexes of Zn(II) and Cd(II) with 2-acetylpyridine -aminoguanidine – Syntheses, structures and DFT calculations
The reaction of 2-acetylpyridine-aminoguanidine dihydrogenchloride (L·2HCl) with Zn(II) and Cd(II) ions, in the presence of deprotonating agent (LiOAc) and without it, yielded two types of complexes, i.e. neutral [Zn(L)Cl2]·H2O and [Cd(L)Cl2] and anionic complexes [H2L][ZnCl4]·H2O and [H2L]2[Cd2Cl8(H2O)2], respectively. In the latter two compounds, 2-acetylpyridine-aminoguanidine does not coordinate the metal and has the role of counter ion. Complexes are characterized by elemental analysis, IR spectroscopy, conductometric measurements and single crystal X-ray analysis. In the neutral complexes, chelating ligand is coordinated in an expected tridentate N3 coordination mode via pyridine, azomethine, and nitrogen atom of the imino group of the aminoguanidine residue. Density functional theory (DFT) calculations have been used in order to investigate local reactivity properties of the newly synthesized complexes. Charge transfer within molecule as a consequence of light absorption has been investigated employing the time dependent DFT calculations and formalism of natural transition orbitals. DFT calculations have been also used in order to evaluate fundamental optoelectronic properties.

Publisher URL: www.sciencedirect.com/science

DOI: S0020169317315608

You might also like
Never Miss Important Research

Researcher is an app designed by academics, for academics. Create a personalised feed in two minutes.
Choose from over 15,000 academics journals covering ten research areas then let Researcher deliver you papers tailored to your interests each day.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.