A polynuclear and two dinuclear copper(II) Schiff base complexes: Synthesis, characterization, self-assembly, magnetic property and DFT study

Bhattacharyya, A., Bauzá, A., Sproules, S. , Natrajan, L. S., Frontera, A. and Chattopadhyay, S. (2017) A polynuclear and two dinuclear copper(II) Schiff base complexes: Synthesis, characterization, self-assembly, magnetic property and DFT study. Polyhedron, 137, pp. 332-346. (doi:10.1016/j.poly.2017.08.010)

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Abstract

Three elongated (4+1) square pyramidal copper(II) complexes, [Cu2(L)2(μ1,1-N3)2]⋅H2O (1), [Cu2(L)2(μ1,1-NCO)2] (2) and [Cu(L)(μ1,5-dca)]n (3) [HL = 1((2-(methylamino)ethylimino)methyl)naphthalen-2-ol and dca = dicyanamide], have been synthesized using a tridentate N2O donor Schiff base ligand (HL) and characterized. Complexes 1 and 2 are centrosymmetric dimers in which copper(II) centres are connected by asymmetric double end on pseudohalide bridges. Complex 3 features a 1D zigzag chain in which copper(II) centres are connected by end to end dca bridges. Variable temperature (2-300K) magnetic susceptibility measurements indicate the presence of antiferromagnetic exchange coupling between copper(II) centres in complexes 1 (J = -2.313 cm-1) and 3 (J = -0.344 cm-1), whereas complex 2 shows ferromagnetic exchange coupling between copper(II) centres (J = 0.513 cm-1). DFT calculations also corroborate the data. The fluid solution EPR spectra recorded at 293 K are typical of copper(II) species. Significant supramolecular interactions are explored using high level DFT calculations (BP86-D3/def2-TZVP) and characterized by Bader’s theory of “atoms-in-molecules”.

Item Type:Articles
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Sproules, Dr Stephen
Authors: Bhattacharyya, A., Bauzá, A., Sproules, S., Natrajan, L. S., Frontera, A., and Chattopadhyay, S.
College/School:College of Science and Engineering > School of Chemistry
Journal Name:Polyhedron
Publisher:Elsevier
ISSN:0277-5387
ISSN (Online):0277-5387
Published Online:19 August 2017
Copyright Holders:Copyright © 2017 Elsevier Ltd.
First Published:First published in Polyhedron 137:332-346
Publisher Policy:Reproduced in accordance with the publisher copyright policy

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