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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

In English

Författare

  • 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.

Publiceringsår

2014

Språk

Engelska

Sidor

58643-58651

Publikation/Tidskrift/Serie

RSC Advances

Volym

4

Issue

102

Dokumenttyp

Artikel i tidskrift

Förlag

Royal Society of Chemistry

Ämne

  • Chemical Sciences

Status

Published

ISBN/ISSN/Övrigt

  • ISSN: 2046-2069