Novel triazole-based ligands and their zinc(<scp>ii</scp>) and nickel(<scp>ii</scp>) complexes with a nitrogen donor environment as potential structural models for mononuclear active sites

Štefane, Bogdan; Perdih, Franc; Višnjevac, Aleksandar; Požgan, Franc

doi:10.1039/c4nj01642d

Cited by 12 publications

(5 citation statements)

References 62 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…On the one hand, a survey of the CSD revealed that, in the few known penta-coordinated [Zn(R-bpa)Br 2 ] complexes, the bpa ligand is bound to the central metal as mer -isomer. ,,,, On the other hand, even for a significantly broader class of compounds, namely, [M(R-bpa)X 2 ] complexes containing any transition metal M or any halogen ions X, the bpa fac -isomer was found relatively rarely in the solid state, with only a handful of structures in the literature. ,− …”

Section: Resultsmentioning

confidence: 99%

Structural Variety of Isopropyl-bis(2-picolyl)amine Complexes with Zinc(II) and Copper(II)

Juraj

Muratović

Perić

et al. 2020

Crystal Growth & Design

View full text Add to dashboard Cite

A variety of structurally different complexes of the isopropyl-bis(2-picolyl)amine ( i Pr-bpa) ligand were prepared with ZnA2 and CuA2 salts (A = Br–, Br–/PF6 –, BF4 –/F–, ClO4 –). The choice of different counterion affected the stoichiometry, coordination number, geometry, and formation of geometrical isomers. Crystal structures of four Zn(II) complexes, namely, two monomers ( mer -[Zn( i Pr-bpa)Br 2 ] and fac -[Zn( i Pr-bpa)Br 2 ]), one F–-bridged dimer ([Zn 2 (μ-F) 2 ( i Pr-bpa) 2 ](BF 4 ) 2 ), and one ML 2 complex ([Zn( i Pr-bpa) 2 ](ClO 4 ) 2 ) were determined, and their solution structures were studied by NMR spectroscopy. For the ML 2 complex, relative stabilities of geometrical isomers were determined using density functional theory calculations. For Cu(II) complexes, five crystal structures were determined, namely, two monomers ([Cu( i Pr-bpa)Br 2 ] and [Cu( i Pr-bpa)(ClO 4 ) 2 (H 2 O)]), a Br–-bridged dimer ([Cu 2 (μ-Br)(Br) 2 ( i Pr-bpa) 2 ](PF 6 )), a F–-bridged coordination polymer ([Cu(μ-F)( i Pr-bpa)] n (BF 4 ) n × nCH 3 OH), and a cyclic, CO3 2–-bridged trimer ([Cu 3 (tri-μ-CO 3 )(ClO 4 ) 3 ( i Pr-bpa) 3 ](ClO 4 )). The different crystallographic structures of Cu(II) complexes are reflected in their different magnetic properties investigated by electron spin resonance spectroscopy and magnetic susceptibility measurements.

show abstract

Section: Resultsmentioning

confidence: 99%

Structural Variety of Isopropyl-bis(2-picolyl)amine Complexes with Zinc(II) and Copper(II)

Juraj

Muratović

Perić

et al. 2020

Crystal Growth & Design

View full text Add to dashboard Cite

show abstract

“…The function of the 1,2,3-triazolyl moiety, derived from copper(I)-catalysed azide−alkyne cycloaddi on (CuAAC), has recently been expanded to coordination chemistry of transition metals. [1][2][3][4][5][6] Regioselective formation of 1,4-disubstituted 1,2,3triazole-based mono-, bi-or multidentate chelating ligands has received considerable attention because of its broad application in drug development, optics, redox sensing, fluorescence and catalysis. 2,3,[7][8][9][10][11][12][13] The large dipole moment of triazoles, around 5 D, allows easy formation of hydrogen bonds, as well as dipoledipole and π-interactions, which can favour their binding to biological targets and improve their solubility.…”

Section: Introductionmentioning

confidence: 99%

Copper(ii) and zinc(ii) complexes of mono- and bis-1,2,3-triazole-substituted heterocyclic ligands

et al. 2020

View full text Add to dashboard Cite

show abstract

“…They are linked to diverse applications of primary importance in biology, medicine, industry, environment, and material science. In biology and medicine, 1,2,3-triazole@Zn 2+ complexes are potentially used to mimic the histidine-carboxylate active site of metallopeptidases, which is connected with the catalytic conversion of CO 2 in biological media. − We can also find these entities in antibacterial drugs. Indeed, amitrole (3-amino-1,2,4-triazole) is a widely used herbicide that inhibits an enzyme of histidine biosynthesis in Salmonella typhimurium .…”

Section: Introductionmentioning

confidence: 99%

Complexes of Zn(II)–Triazoles with CO₂ and H₂O: Structures, Energetics, and Applications

Dahmani

Grubišić

Yaghlane³

et al. 2019

J. Phys. Chem. A

View full text Add to dashboard Cite

Using a first-principle methodology, we investigate the stable structures of the nonreactive and reactive clusters formed between Zn2+–triazoles ([Zn2+-Tz]) clusters and CO2 and/or H2O. In sum, we characterized two modes of bonding of [Zn2+-Tz] with CO2/H2O: the interaction is established through (i) a covalent bond between Zn2+ of [Zn2+-Tz] and oxygen atoms of CO2 or H2O and (ii) hydrogen bonds through N–H or C–H of [Zn2+-Tz] and oxygen atoms of H2O or CO2, N–H···O. We also identified intramolecular proton transfer processes induced by complexation. Indeed, water drastically changes the shape of the energy profiles of the tautomeric phenomena through strong lowering of the potential barriers to tautomerism. The comparison to [Zn2+-Im] subunits formed with Zn2+ and imidazole shows that the efficiency of Tz-based compounds for CO2 capture and uptake is due to the incorporation of more accessible nitrogen donor sites in Tzs compared to imidazoles. Since [Zn2+-Tz] clusters are subunits of an organometallic nanoporous materials and Zn–proteins, our data are useful for deriving force fields for macromolecular simulations of these materials. Our work also suggests the consideration of traces of water to better model the CO2 sequestration and reactivity on macromolecular entities such as pores or active sites.

show abstract

Novel triazole-based ligands and their zinc(ii) and nickel(ii) complexes with a nitrogen donor environment as potential structural models for mononuclear active sites

Abstract: A tridentate N,N,N-1,2,3-triazole-based ligand successfully coordinated to nickel ions through the less Lewis basic N2 atom of the triazole ring.

Cited by 12 publications

References 62 publications

Structural Variety of Isopropyl-bis(2-picolyl)amine Complexes with Zinc(II) and Copper(II)

Structural Variety of Isopropyl-bis(2-picolyl)amine Complexes with Zinc(II) and Copper(II)

Copper(ii) and zinc(ii) complexes of mono- and bis-1,2,3-triazole-substituted heterocyclic ligands

Complexes of Zn(II)–Triazoles with CO₂ and H₂O: Structures, Energetics, and Applications

Contact Info

Product

Resources

About

Novel triazole-based ligands and their zinc(ii) and nickel(ii) complexes with a nitrogen donor environment as potential structural models for mononuclear active sites

Abstract: A tridentate N,N,N-1,2,3-triazole-based ligand successfully coordinated to nickel ions through the less Lewis basic N2 atom of the triazole ring.

Cited by 12 publications

References 62 publications

Structural Variety of Isopropyl-bis(2-picolyl)amine Complexes with Zinc(II) and Copper(II)

Structural Variety of Isopropyl-bis(2-picolyl)amine Complexes with Zinc(II) and Copper(II)

Copper(ii) and zinc(ii) complexes of mono- and bis-1,2,3-triazole-substituted heterocyclic ligands

Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications

Contact Info

Product

Resources

About

Complexes of Zn(II)–Triazoles with CO₂ and H₂O: Structures, Energetics, and Applications