Synthesis, crystal structure and properties of [Cu2(O2CC6H4Me-p)3(Me2NCH2CH2NMe2)2]PF6: an unprecedented [Cu2(μ-O2CR)4] into [Cu2(μ-O2CR)3]+ core conversion †

Geetha, K.; Chakravarty, Akhil R.

doi:10.1039/a900414i

Cited by 13 publications

(9 citation statements)

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“…[107] As these authors noted, one of the benzoato ligands should be ªmagnetical-ly inactiveº since one of its oxygen atoms is coordinated to the axial position of one of the copper atoms (6). To test the validity of this hypothesis we have computed the coupling constant for a model structure of this compound in which the bulky benzoato groups have been replaced by acetato ligands.…”

Section: Computational Methodologymentioning

confidence: 99%

Exchange Coupling in Carboxylato-Bridged Dinuclear Copper(II) Compounds: A Density Functional Study

et al. 2001

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A computational study of the exchange coupling is presented for a selected sample of carboxylato-bridged dinuclear copper(II) compounds. Model calculations have been used to examine the influence of several factors on the coupling constants: a) the electron-withdrawing power of the bridging ligands; b) the nature of the axial ligands; c) the number of bridging carboxylato groups; d) some structural distortions frequently found in this family of compounds; and e) the coordination mode of the carboxylato bridge. Coupling constants calculated for some complete structures, as determined by X-ray diffraction, are in excellent agreement with experimental data, confirming the ability of the computational strategy used in this work to predict the coupling constant for compounds for which experimental data are not yet available.

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Section: Computational Methodologymentioning

confidence: 99%

Exchange Coupling in Carboxylato-Bridged Dinuclear Copper(II) Compounds: A Density Functional Study

et al. 2001

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“…In most cases, a general formula of the complexes is given by [Cu 2 (RCOO) 4 L 2 ]. These compounds are susceptible to core conversion on reactions with chelating bidentate ligands, usually bidentate amines, and the products are often dinuclear copper(II) complexes with a reduced number of carboxylate bridging ligands …”

Section: Introductionmentioning

confidence: 99%

Copper(II) Complexes with 4-Amino-N-[4,6-dimethyl-2-pyrimidinyl]benzenesulfonamide. Synthesis, Crystal Structure, Magnetic Properties, EPR, and Theoretical Studies of a Novel Mixed μ-Carboxylato, NCN-Bridged Dinuclear Copper Compound

et al. 2001

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New Cu(II) complexes of sulfamethazine (4-amino-N-[4,6-dimethyl-2-pyrimidinyl]benzenesulfonamide, HL) [Cu(2)(CH(3)COO)(2)(L)(2)].2dmf (1) and ([Cu(L)(2)].2H(2)O)(infinity) (2) were prepared and structurally characterized. Compound 1 crystallizes in the monoclinic system, space group P2(1)/n, with a = 8.9486(9) A, b = 15.0956(12) A, c = 16.542(3) A, beta = 105.584(15) degrees, and Z = 2. Compound 2 crystallizes in the monoclinic system, space group P2(1)/c, with a = 13.8097(8) A, b = 14.5765(4) A, c = 13.7853(15) A, beta = 96.033(9) degrees, and Z = 1. In compound 1 two copper ions are linked by two syn-syn acetates and two nonlinear NCN bridging groups pertaining to the deprotonated sulfamethazine ligands. Each copper center presents a nearly square planar geometry. Magnetic susceptibility data for 1 show a strong antiferromagnetic coupling with 2J = -216.7 cm(-)(1). The EPR spectra at the X- and Q-band frequencies present the signals corresponding to the dinuclear entity, being the zero-field splitting parameter, D = 0.265 cm(-)(1). The antiferromagnetic exchange coupling is discussed using DFT calculations on some model compounds with NCN bridging ligands and also on model structures with mixed mu-acetato and NCN bridges. The copper in the polymeric compound 2 is five coordinate. The CuN(5) chromophore has a highly distorted square pyramidal geometry with small axial N-Cu-N angles of 65.53(14) and 59.90(13) degrees. In the structure a sulfamethazinate anion binds to one copper through the sulfonamido and pyrimidine N atoms and to an adjacent copper via the amino N atom.

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“…For the coordination chemistry of 4-methylbenzoate complexes see: Song et al (2007); Li et al (2003Li et al ( , 2004; Geetha et al (1999). For related complexes, see: Eremenko et al (1999); Sung et al (2000); Novak et al (2005).…”

Section: Related Literaturementioning

confidence: 99%

“…In the structural investigation of 4-methylbenzoate complexes, it has been found that 4-methylbenzoic acid can function as a multidentate ligand [Song et al (2007); Li et al (2003); Li et al (2004); Geetha et al (1999)], with versatile binding and coordination modes. In this paper, we report the crystal structure of the title compound, (I), a new Ni complex obtained by the reaction of 4-methylbenzoic acid, 1,10-phenanthroline and nickel chloride in alkaline aqueous solution.…”

Section: S1 Commentmentioning

confidence: 99%

μ-Aqua-κ²O:O-di-μ-4-methylbenzoato-κ⁴O:O′-bis[(4-methylbenzoato-κO)(1,10-phenanthroline-κ²N,N′)nickel(II)]

2008

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In the title dinuclear complex, [Ni2(C8H7O2)4(C12H8N2)2(H2O)], each NiII atom is six-coordinated by three carboxylate O atoms from three 4-methylbenzoate ligands, two N atoms from two 1,10-phenanthroline ligands, and one μ2-bridging aqua ligand. The dimeric complex is located on a crystallographic twofold axis and each Ni atom displays a distorted octahedral coordination geometry. The crystal structure is stabilized via intramolecular hydrogen bonding of the bridging water molecule and the uncoordinated carboxylate O atoms, and by C—H⋯O and π–π stacking interactions [centroid–centroid distances between neighbouring phenanthroline ring systems and between the benzene ring of a 4-methylbenzoate unit and a phenanthroline ring system are 3.662 (2) and 3.611 (3) Å, respectively].

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Synthesis, crystal structure and properties of [Cu2(O2CC6H4Me-p)3(Me2NCH2CH2NMe2)2]PF6: an unprecedented [Cu2(μ-O2CR)4] into [Cu2(μ-O2CR)3]+ core conversion †

Cited by 13 publications

References 25 publications

Exchange Coupling in Carboxylato-Bridged Dinuclear Copper(II) Compounds: A Density Functional Study

Exchange Coupling in Carboxylato-Bridged Dinuclear Copper(II) Compounds: A Density Functional Study

Copper(II) Complexes with 4-Amino-N-[4,6-dimethyl-2-pyrimidinyl]benzenesulfonamide. Synthesis, Crystal Structure, Magnetic Properties, EPR, and Theoretical Studies of a Novel Mixed μ-Carboxylato, NCN-Bridged Dinuclear Copper Compound

μ-Aqua-κ²O:O-di-μ-4-methylbenzoato-κ⁴O:O′-bis[(4-methylbenzoato-κO)(1,10-phenanthroline-κ²N,N′)nickel(II)]

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Synthesis, crystal structure and properties of [Cu2(O2CC6H4Me-p)3(Me2NCH2CH2NMe2)2]PF6: an unprecedented [Cu2(μ-O2CR)4] into [Cu2(μ-O2CR)3]+ core conversion †

Cited by 13 publications

References 25 publications

Exchange Coupling in Carboxylato-Bridged Dinuclear Copper(II) Compounds: A Density Functional Study

Exchange Coupling in Carboxylato-Bridged Dinuclear Copper(II) Compounds: A Density Functional Study

Copper(II) Complexes with 4-Amino-N-[4,6-dimethyl-2-pyrimidinyl]benzenesulfonamide. Synthesis, Crystal Structure, Magnetic Properties, EPR, and Theoretical Studies of a Novel Mixed μ-Carboxylato, NCN-Bridged Dinuclear Copper Compound

μ-Aqua-κ2O:O-di-μ-4-methylbenzoato-κ4O:O′-bis[(4-methylbenzoato-κO)(1,10-phenanthroline-κ2N,N′)nickel(II)]

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μ-Aqua-κ²O:O-di-μ-4-methylbenzoato-κ⁴O:O′-bis[(4-methylbenzoato-κO)(1,10-phenanthroline-κ²N,N′)nickel(II)]