Experimental and theoretical investigation of hydrogen bonded supramolecular assemblies through water molecules in a copper(II)-EGTA complex

Gaur, R and Roy, S and Kallem, P and Banat, F (2022) Experimental and theoretical investigation of hydrogen bonded supramolecular assemblies through water molecules in a copper(II)-EGTA complex. In: Journal of Molecular Structure, 1265 .

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Abstract

A dinuclear copper(II) complex Cu2(EGTA)(H2O)2·(H2O) has been hydrothermally isolated. The structure of the complex is determined by single crystal X-ray diffraction and characterized by various spectroscopic techniques. Both copper centres adopt (4+1) distorted square pyramidal geometries. Due to the presence of water molecules in the structure, hydrogen bonds are mainly observed in the crystal packing. The energy associated with the hydrogen bonds is determined using DFT calculations. These interactions are also studied using hirshfeld surface analysis and energy frameworks.

Item Type:	Journal Article
Publication:	Journal of Molecular Structure
Publisher:	Elsevier B.V.
Additional Information:	The copyright for this article belongs to the Elsevier B.V.
Keywords:	Complexation; Copper compounds; Crystal structure; Hydrogen bonds; Molecules; Single crystals; Supramolecular chemistry; Surface analysis, Copper(II) complex; DFT calculation; Energy; Energy framework; Experimental investigations; Hirshfeld surface analyse; Hirshfeld surfaces; Supramolecular assemblies; Theoretical investigations; Water molecule, Density functional theory
Department/Centre:	Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited:	29 Jun 2022 07:17
Last Modified:	29 Jun 2022 07:17
URI:	https://eprints.iisc.ac.in/id/eprint/73957

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