Supramolecular and theoretical investigation of copper(II) complexes containing 2,2′-bipyridine and substituted chalcone ligands: Estimation of non-covalent interactions

Gaur, R and Mishra, L (2023) Supramolecular and theoretical investigation of copper(II) complexes containing 2,2′-bipyridine and substituted chalcone ligands: Estimation of non-covalent interactions. In: Journal of Molecular Structure, 1273 .

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Abstract

Copper complexes of type [Cu(L)(bpy)(NO3)] {1, L = L1; 2, L = L2; L1H= 3-(4-benzyloxyphenyl)-1-(2-hydroxylphenyl)-prop-2-en-1-one, L2H= 1-(2-hydroxyphenyl)-3-(4-chlorophenyl) prop-2-en-1-one, bpy=2,2′-bipyridine} have been synthesized and characterized using elemental analysis, spectroscopic (IR, UV–Vis) and single crystal X-ray diffraction techniques. In both complexes, Cu(II) adopts distorted square pyramidal geometry. The crystal packing of complex 1 displays an infinite 1D supramolecular architecture using C–H⋯O and π-π stacking interactions. The C–H⋯O and π⋯π interactions together with weak C–H⋯Cl interaction facilitate formation of a 2D supramolecular net like structure in complex 2. The comprehensive studies of these interactions have been made using hirshfeld surface, fingerprint plots analyses and energy frameworks. The molecular electrostatic potential (MEP) surface analysis shows the larger values of negatively charged nitrate and larger positive values at aromatic ring in both complexes. It implies that C–H⋯O and π⋯π interactions are dominant. Additionally, the combination of non-covalent interaction (NCI) plot index and QTAIM analysis computational tools are used to explore energetic features of the synthons involving different non-covalent interactions such as C–H⋯O, π⋯π and C–H⋯Cl interactions. Both analyses show that the combined π⋯π and Csingle bondH⋯π interactions are dominant in the complex 1 for the dimer stabilization and construction of supramolecular structure. Whereas, complex 2 dimerization is prominently due to π⋯π interaction. The complexes 1 and 2 display emissions λmax 524 and 533 nm at λexcit 438 and 440 nm, respectively. It indicates small bathochromic shift in emission of complex 2 to complex 1 due to substituted chalcone ligands.

Item Type:	Journal Article
Publication:	Journal of Molecular Structure
Publisher:	Elsevier B.V.
Additional Information:	The copyright for this article belongs to Elsevier B.V.
Keywords:	Copper compounds; Dimers; Ligands; Single crystals; Spectroscopic analysis; Supramolecular chemistry; Surface analysis; Synthesis (chemical), Bipyridines; Complex 1; Copper(II) complex; DFT calculation; Fingerprint plot; Hirshfeld surface analyze; Hirshfeld surfaces; Non-covalent interaction; Non-covalent interaction plot; �-� interaction, X ray crystallography
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	14 Nov 2022 05:45
Last Modified:	14 Nov 2022 05:45
URI:	https://eprints.iisc.ac.in/id/eprint/77753

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