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Polymers 2018, 10(2), 182; https://doi.org/10.3390/polym10020182

Coordination Polymers Based on Phthalic Acid and Aminopyrazine Ligands: On the Importance of N–H···π Interactions

1
Department of Chemistry, Jadavpur University, Kolkata 700032, India
2
Department of Physics, Jadavpur University, Kolkata 700032, India
3
Department of Chemistry, Universitat de les Illes Balears, Crta. de Valldemossa km 7.5, 07122 Palma de Mallorca (Baleares), Spain
*
Authors to whom correspondence should be addressed.
Received: 12 January 2018 / Revised: 9 February 2018 / Accepted: 11 February 2018 / Published: 13 February 2018
(This article belongs to the Special Issue Coordination Polymer)
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Abstract

Two new Co(II) and Cu(II) coordination polymers, {Co(HL1)2(μ-L2)(H2O)2}n (1) and {[Cu(HL1)2(μ-L2)H2O]·H2O}n (2) (H2L1 = Phthalic acid and L2 = 2-aminopyrazine), have been synthesized by slow evaporation of solvent and characterized by IR spectroscopic, elemental, single-crystal X-ray diffraction and thermal analysis. X-ray results indicate that in both the polymers, phthalate acts as a monodentate ligand and the aminopyrazine ligand is responsible for the formation of the infinite one-dimensional chain structure. The solid-state structures are stabilized through hydrogen bonds and N‒H···π interactions by generating two-dimensional layered structures. Finally, the non-covalent interactions have been studied energetically and using Bader’s theory of atoms in molecules by means of Density Functional Theory (DFT) calculations. The influence of the metal coordination on the strength of the interaction has been studied using molecular electrostatic potential surface calculations. View Full-Text
Keywords: Co(II) and Cu(II) polymers; phthalic acid; N–H···π interaction; DFT calculations Co(II) and Cu(II) polymers; phthalic acid; N–H···π interaction; DFT calculations
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Hossain, A.; Seth, S.K.; Bauzá, A.; Mukhopadhyay, S.; Frontera, A. Coordination Polymers Based on Phthalic Acid and Aminopyrazine Ligands: On the Importance of N–H···π Interactions. Polymers 2018, 10, 182.

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