Study of copper(II) complexes of two diacetyl monooxime thiosemicarbazones: X-ray crystal structure and magneto-structural correlation of [Cu(dmoTSCH)Cl]₂路H₂O (dmoTSCH = monoanion of diacetyl monooxime thiosemicarbazone)

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• 作者：Sumita Naskar^a ; Subhendu Naskar^a ; ^c ; Heike Mayer-Figge^b ; William S. Sheldrick^b ; Montserrat Corbella^d ; ^{montse.corbella@ub.edu} ; Javier Tercero^d ; Shyamal Kumar Chattopadhyay^a ; ^{shch20@hotmail.com}
• 关键词：Thiosemicarbazone ; Diacetyl monooxime ; Cu(II) complex ; X-ray crystal structure ; Magnetic interaction ; DFT calculations
• 刊名：Polyhedron
• 出版年：2012
• 期刊代码：87_02775387
• 类别：ch
• 出版时间：16 March, 2012
• 卷：35
• 期：1
• 页码：77-86
• 文件大小：965 K

摘要

Cu(II) complexes of the tridentate thiosemicarbazone ligands diacetyl monooxime thiosemicarbazone (dmoTSCH₂) and diacetyl monooxime (4-phenyl)thiosemicarbazone (dmoPhTSCH₂) have been synthesized. X-ray crystal structures of dmoPhTSCH₂ and [Cu(dmoTSCH)Cl]₂路H₂O (1路H₂O) are also reported. The Cu(II) compound 1路H₂O is a dinuclear complex, where the Cu(II) centers have a square pyramidal geometry and are bridged by two thiolato ligands. A C₂ axis passes through the middle of Cu₂S₂ rectangle. Variable temperature susceptibility measurement for 1路H₂O shows that this compound exhibits a very weak antiferromagnetic behavior (in the solid state) with J₁ = 鈭?/em>2.97 cm^鈭?, using the Heisenberg isotropic spin Hamiltonian (H = 鈭?em>J₁S₁路S₂). DFT calculations show that the intramolecular magnetic interaction should be ferromagnetic, and the net antiferromagnetic behavior is due to competition with antiferromagnetic intermolecular interactions through hydrogen bonds.