Issue 1, 2016

Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis studies of carbohydrazone based on Zn(ii) complexes

Abstract

In this manuscript we report the synthesis and X-ray characterization of five complexes of Zn(II) based on a N4O core carbohydrazone ligand (H2L); i.e. {[Zn4(HL)4](CH3OH)4(NO3)4} (1), {[Zn4(HL)4](ClO4)4} (2) {[Zn4(HL)4][Zn(SCN)4](NO3)2} (3) {[Zn(SCN)4](H4L)(CH3OH)2} (4) and {[Zn4(HL)4](NO3)4(H2O)} (5). Structurally characterized tetranuclear Zn(II) complexes, as those reported herein, are scarcely found in the literature. In the crystal structures of several compounds, N–H⋯S hydrogen bonds, anion–π and π–hole interactions are described and analysed by means of density functional theory (DFT) calculations since they play an important role in the construction of three-dimensional supramolecular frameworks. Moreover, the noncovalent interactions have been also analysed using Hirshfeld surface analysis.

Graphical abstract: Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis studies of carbohydrazone based on Zn(ii) complexes

Supplementary files

Article information

Article type
Paper
Submitted
27 Sep 2015
Accepted
17 Nov 2015
First published
18 Nov 2015

CrystEngComm, 2016,18, 102-112

Author version available

Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis studies of carbohydrazone based on Zn(II) complexes

G. Mahmoudi, A. Bauzá, A. Rodríguez-Diéguez, P. Garczarek, W. Kaminsky and A. Frontera, CrystEngComm, 2016, 18, 102 DOI: 10.1039/C5CE01915J

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