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Issue 102, 2014
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A combined experimental and computational study of supramolecular assemblies in ternary copper(ii) complexes with a tetradentate N4 donor Schiff base and halides

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Abstract

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 non-covalent 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–π and π–π 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.

Graphical abstract: A combined experimental and computational study of supramolecular assemblies in ternary copper(ii) complexes with a tetradentate N4 donor Schiff base and halides

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Publication details

The article was received on 03 Sep 2014, accepted on 20 Oct 2014 and first published on 20 Oct 2014


Article type: Paper
DOI: 10.1039/C4RA09701G
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RSC Adv., 2014,4, 58643-58651

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    A combined experimental and computational study of supramolecular assemblies in ternary copper(II) complexes with a tetradentate N4 donor Schiff base and halides

    A. Bhattacharyya, P. K. Bhaumik, A. Bauzá, P. P. Jana, A. Frontera, M. G. B. Drew and S. Chattopadhyay, RSC Adv., 2014, 4, 58643
    DOI: 10.1039/C4RA09701G

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