|
Title
|
Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis studies of carbohydrazone based on Zn(II) complexes
|
|
Type
|
JournalPaper
|
|
Keywords
|
carbohydrazone , DFT calculations and Hirshfeld, X-ray characterization
|
|
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.
|
|
Researchers
|
Antonio Frontera (Not In First Six Researchers), Werner Kaminsky (Fifth Researcher), Piotr Garczarek (Fourth Researcher), Antonio Rodríguez-Diéguez (Third Researcher), Antonio Bauzá (Second Researcher), Ghodrat Mahmoudi (First Researcher)
|