Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis studies of carbohydrazone based on Zn(ii) complexesElectronic supplementary information (ESI) available. CCDC 1426269-1426273 contain the supplementary crystallographic data for this paper. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5ce01915j

• Main Authors: Mahmoudi, Ghodrat, Bauzá, Antonio, Rodríguez-Diéguez, Antonio, Garczarek, Piotr, Kaminsky, Werner, Frontera, Antonio
• Format: Journal Article
• Published: 15.12.2015
• ISSN: 1466-8033
• DOI: 10.1039/c5ce01915j

In this manuscript we report the synthesis and X-ray characterization of five complexes of Zn( ii ) based on a N 4 O core carbohydrazone ligand (H 2 L); i.e. {[Zn 4 (HL) 4 ](CH 3 OH) 4 (NO 3 ) 4 } ( 1 ), {[Zn 4 (HL) 4 ](ClO 4 ) 4 } ( 2 ) {[Zn 4 (HL) 4 ][Zn(SCN) 4 ](NO 3 ) 2 } ( 3 ) {[Zn(SCN) 4 ](H 4 L)(CH 3 OH) 2 } ( 4 ) and {[Zn 4 (HL) 4 ](NO 3 ) 4 (H 2 O)} ( 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. Five Zn( ii ) complexes based on a N 4 O core carbohydrazone ligand have been synthesized and X-ray characterized. The noncovalent interactions that govern the crystal packing have been rationalized by means of DFT calculations.