Inorganica Chimica Acta
Inorganica Chimica Acta
5 years ago

Cd(II) and Ni(II) complexes from aroyl hydrazones: Unravelling the intermolecular interactions and electronic, crystal structures through experimental and theoretical studies

Cd(II) and Ni(II) complexes from aroyl hydrazones: Unravelling the intermolecular interactions and electronic, crystal structures through experimental and theoretical studies
Three complexes of Cd(II) 1, 2 and Ni(II), 3 were prepared from two different aroyl hydrozone ligands (HL1 (C15H13N3O4) & HL2 (C20H17N3O2)) using their respective metal bromides. Crystal structures of all the three complexes have been established and the anionic/neutral nature of the coordinating ligand is mainly dictated by the nature of the metal center used. Quantification of intermolecular interactions is done using Hirshfeld surface and 2D finger print analysis. The Electrostatic Potential (ESP) analysis reveals that 2 has a collective concentration of negative electrostatic potentials to one side of the molecule giving a perfect separation of charges. DFT/semiempirical calculations revealed the same, giving a very high dipole moment for the optimized geometry of 2. Analysis of frontier orbitals is done through DFT calculations at the B3LYP/def2-TZVP level of theory and atomic charge distributions are predicted using AIM method.

Publisher URL: www.sciencedirect.com/science

DOI: S0020169317308563

You might also like
Discover & Discuss Important Research

Keeping up-to-date with research can feel impossible, with papers being published faster than you'll ever be able to read them. That's where Researcher comes in: we're simplifying discovery and making important discussions happen. With over 19,000 sources, including peer-reviewed journals, preprints, blogs, universities, podcasts and Live events across 10 research areas, you'll never miss what's important to you. It's like social media, but better. Oh, and we should mention - it's free.

  • 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.