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A combined experimental and computational study of supramolecular assemblies in ternary copper(II) complexes with a tetradentate N-4 donor Schiff base and halides

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Author

  • Anik Bhattacharyya
  • Prasanta Kumar Bhaumik
  • Antonio Bauza
  • Partha Jana
  • Antonio Frontera
  • Michael G. B. Drew
  • Shouvik Chattopadhyay

Summary, in English

Three new copper(II) complexes, [Cu(L)(Cl)]ClO4 (1), [Cu(L)(Br)]ClO4 (2) and [Cu(L)(I)]ClO4 (3), have been prepared from a tetradentate symmetrical Schiff base, N,N'-bis-(1-pyridin-2-yl-ethylidene)-propane-1,3-diamine (L), and characterized by elemental analysis, IR and UV-Vis spectroscopy and single-crystal X-ray diffraction studies. Extended supra-molecular networks were generated through different weak noncovalent forces. Density functional theory (DFT) calculations were employed to estimate the contribution of each interaction in the formation of the assembly using several theoretical models. The interplay between the anion-pi and pi-pi interactions is also analyzed and a mutual reinforcement of both interactions is demonstrated. The assignment of the contribution of each interaction and its mutual influence is certainly important to shed light on the delicate mechanism that governs the molecular recognition and crystal packing.

Publishing year

2014

Language

English

Pages

58643-58651

Publication/Series

RSC Advances

Volume

4

Issue

102

Document type

Journal article

Publisher

Royal Society of Chemistry

Topic

  • Chemical Sciences

Status

Published

ISBN/ISSN/Other

  • ISSN: 2046-2069