Zeitschrift für Anorganische und Allgemeine Chemie
Zeitschrift für Anorganische und Allgemeine Chemie
4 years ago

A Combined Theoretical Calculation and Hirshfeld Surface Analysis of Cooperative Non-covalent Interactions in the Crystal Packing in [Cu(L1)2(EDA)]

A Combined Theoretical Calculation and Hirshfeld Surface Analysis of Cooperative Non-covalent Interactions in the Crystal Packing in [Cu(L1)2(EDA)]
Sarvesh Kumar Pandey, Rahul Kumar Mudsainiyan
The monomeric complex [Cu(L1)2(EDA)] (I) [L1 = 2,4-dinitrobenzoic acid, EDA = ethylenediamine), was solved in orthorhombic space group (Pbca) and characterized by elemental analysis, IR spectroscopy, powder XRD analysis, and single-crystal X-ray crystallography, in addition to photoluminescence and thermal stability investigation. The Cu2+ ion is connecting with two L1 through monodentate mode of coordination and two nitrogen atoms from EDA. I is associated through cooperative non-covalent interactions, which are also responsible for the strengthening of the molecular assembly and organize it into a supramolecular 2D motif. Hirshfeld surface analysis was also applied to investigate the cooperative non-covalent supramolecular interactions and the results were compared with the single-crystal X-ray diffraction data. To get clear insights into the both species, electronic properties such as HOMO-LUMO, electronic chemical potential and other derived parameters were also highlighted using DFT calculations at M06-2X/ 6-31G** level of theory. The observed photoluminescence of complex I arises mainly from an excited LLCT state with small MLCT contributions (from Cu2+ to the unoccupied p orbital of L1). The presented work exhibits another example of the utility and prosperity of such kinds of subtle information and features especially, and for complex I at molecular level, generally.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/zaac.201700182

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.