Anion-induced exchange interactions in binuclear complexes of Cu(II) with flexible hexadentate bispicolylamidrazone ligands

Baryshnikov, Gleb V.; Minaev, B. F.; Baryshnikova, Alina A.; Ågren, Hans

doi:10.1016/j.cplett.2016.08.054

Cited by 9 publications

(10 citation statements)

References 33 publications

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“…In our recent publication [24] we have shown that OSS and triplet states of weakly coupled dinuclear Cu(II) complexes become strictly degenerate if we exclude empirical dispersion corrections from our computational scheme.…”

Section: Magnetic Properties Of the Trinuclear Complexmentioning

confidence: 99%

“…In order to take into account the long-range exchange interactions we have additionally used Grimme's D2 empirical dispersion correction [42] realized in the Gaussian09 package [43]. Such computational methodology has been successfully applied in our recent work for the related strongly space-separated Cu(II) complexes [24]. The plots of SOMOs and spin density isosurfaces has been simulated within the Chemissian software [44].…”

Section: Computational Detailsmentioning

confidence: 99%

“…At the same time, a lot of dinuclear copper complexes with strongly space-separated (6-10 Å) copper(II) ions [19][20][21][22][23][24][25] possess a very weak ferro-/antiferomagnetic character due to the very weak exchange between the magnetic SOMOs. These systems are interesting from a fundamental point of view since the nature of weak exchange interactions is a key topic of modern molecular spintronics [25].…”

Section: Introductionmentioning

confidence: 99%

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A computational study of structural and magnetic properties of bi- and trinuclear Cu(II) complexes with extremely long Cu---Cu distances

et al. 2017

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Section: Magnetic Properties Of the Trinuclear Complexmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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A computational study of structural and magnetic properties of bi- and trinuclear Cu(II) complexes with extremely long Cu---Cu distances

et al. 2017

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“…shows a positive linear relationship between DN values against l max , which clearly supports the expected Lewis acidity behaviour of such complexes. The bathochromic shifts on l max of the desired complexes upon increasing DN of solvents are due to the coordination of polar solvents to the square pyramidal Cu(II) centre with different strength, which changed their geometry to octahedral structures[52].…”

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confidence: 99%

Synthesis, solvatochromism and crystal structure of trans -[Cu(Et 2 NCH 2 CH 2 NH 2 ) 2 .H 2 O](NO 3 ) 2 complex: Experimental with DFT combination

Warad

Musameh

Badran

et al. 2017

Journal of Molecular Structure

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In this study, two dicationic asymmetrical diamine/copper(II) nitrate salt complexes of the general formula trans-[Cu II (NN 0) 2 .H 2 O](NO 3) 2 were successfully synthesized using N,N-dimethylethylenediamine and N,N-diethylethylenediamine as asymmetrical diamine ligands. The structure of complex 2 was identified by X-ray single crystal diffraction analysis confirming that the bidentate ligand N,N-dimethylethylenediamine forms a penta-coordinated complex with an H 2 O molecule located around the copper(II) ion in a trans configuration. It was found that the metal centre is coordinated in a distorted square pyramidal fashion with a t value of 0.274. The desired complexes were fully characterized using, MS, UVeVis, CV, FTIR, TG/DTA, and Hirshfeld surface computational analysis. High level theoretical calculations were also performed in order to investigate the complexes structure, conformers, vibrational frequencies, and their excited states.

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“…The spin density plots and molecular orbitals have been represented using GaussView 6.0 [34]. We have also used a larger basis set for the calculation (6-311+G**) of the magnetic coupling constants [35,36], however the agreement of the theoretical J values with the experimental ones was slightly worse.…”

Section: Computational Methodologymentioning

confidence: 99%

Cu(II)–N6-Alkyladenine Complexes: Synthesis, X-ray Characterization and Magnetic Properties

et al. 2018

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Three new dinuclear copper(II) complexes [Cu 2 (µ-HL n) 2 (µ-Cl) 2 Cl 2 ]Cl 2 (1-3) have been synthesized and structurally characterized by single-crystal X-ray diffraction, where HL x , (HL 1 = N 6-propyladeninium, HL 2 = N 6-butyladeninium and HL 3 = N 6-isobutyladeninium) are N 6-alkyl bidentate NN donor adenine bases. Complexes 1-3 exhibit a coplanar arrangement of both N 6-alkyladeninium moieties with UD conformation, with the terms U(up) or D(down) referring to the coordination of each pyrimidinic N 3 atoms to the upper or lower metal center. In the three complexes, both copper atoms are five-coordinated (N 2 Cl 3 donor set), resembling a compressed trigonal bipyramid. Each adenine moiety is protonated in N 1 and the positive charge balanced by chloride counterions. Magnetic measurements of complexes 1 and 3 in the 2-300 K temperature range indicate antiferromagnetic coupling with J = −156.1(7) and J = −151(2) cm −1 , respectively. Density functional theory calculations have also been performed in order to estimate the exchange coupling constants in these complexes. The theoretically calculated J values are in good agreement with the experimental values.

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Anion-induced exchange interactions in binuclear complexes of Cu(II) with flexible hexadentate bispicolylamidrazone ligands

Cited by 9 publications

References 33 publications

A computational study of structural and magnetic properties of bi- and trinuclear Cu(II) complexes with extremely long Cu---Cu distances

A computational study of structural and magnetic properties of bi- and trinuclear Cu(II) complexes with extremely long Cu---Cu distances

Synthesis, solvatochromism and crystal structure of trans -[Cu(Et 2 NCH 2 CH 2 NH 2 ) 2 .H 2 O](NO 3 ) 2 complex: Experimental with DFT combination

Cu(II)–N6-Alkyladenine Complexes: Synthesis, X-ray Characterization and Magnetic Properties

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