6533b7d6fe1ef96bd1266e35
RESEARCH PRODUCT
A 'Butterfly'-shaped Water Tetramer in a Cu4 Complex Supported by a Hydrazone Ligand: Synthesis, Crystal Structure, Magnetic Properties, and Quantum Chemical Study
Sambuddha BanerjeeSoma SenRalph PuchtaCarlos J. Gómez GarcíaRay J. ButcherSamiran MitraJoy Chakrabortysubject
CrystallographyTetramerChemistryAb initio quantum chemistry methodsSupramolecular chemistryPhysical chemistryDensity functional theoryGeneral ChemistryCrystal structureDihedral angleMagnetic susceptibilityQuantum chemistrydescription
A potentially tetradentate NOOO donor hydrazone ligand, LH2 (condensation product of benzhydrazide with O-vanillin) generates a tetranuclear CuII complex [Cu4(L)4]·4H2O (1), whose void spaces are occupied by water tetramers presenting a ‘butterfly’ conformation with the highest dihedral angle reported to date, as revealed by its X-ray crystal structure. 1 has also been characterized using various spectroscopic techniques, including IR, UV-vis, and elemental analysis. Variable temperature magnetic susceptibility measurements reveal the presence of moderate antiferromagnetic intra-tetramer coupling between the four CuII centres connected through simple oxo groups of the hydrazone ligand with two different coupling constants (J1 = –61.7(3) cm–1 and J2 = –92(1) cm–1) corresponding to the two different CuII tetramers identified in the X-ray structure. We also report a quantum chemical study (MP2(full)/6–311+G(3df,2p)//B3LYP/6–311+G(3df,2p)) to calculate the stability of the water tetramers.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2009-01-01 | Australian Journal of Chemistry |