Insights on the interaction of Zn2+ cation with triazoles: Structures, bonding, electronic excitation and applications

Dahmani, Rahma; Yaghlane, Saida Ben; Boughdiri, Salima; Al‐Mogren, Muneerah Mogren; Prakash, M.; Hochlaf, M.

doi:10.1016/j.saa.2017.12.017

Cited by 9 publications

(16 citation statements)

References 70 publications

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“…This was already established for Zn 0/+/2+ -imidazole and Zn 2+ -triazole complexes either isolated or interacting with CO 2 or H 2 O. [68][69][70][71] We should note that for both types of interactions which participate in the formation of these complexes, we demonstrate that all used ab initio and DFT methods predict a greater stability for the halogen interaction. Indeed, Table 3 shows that the I-bonded complexes are more stable than the respective O-bonded ones.…”

Section: Interaction Energiessupporting

confidence: 78%

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Theoretical treatment of IO–X (X = N₂, CO, CO₂, H₂O) complexes

Marzouk

Ajili

Rhouma

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Interaction Energiessupporting

confidence: 78%

“…This was already established for Zn 0/+/2+ –imidazole and Zn 2+ –triazole complexes either isolated or interacting with CO 2 or H 2 O. 68–71…”

Section: Resultsmentioning

confidence: 55%

Theoretical treatment of IO–X (X = N₂, CO, CO₂, H₂O) complexes

Marzouk

Ajili

Rhouma

et al. 2022

Phys. Chem. Chem. Phys.

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“…According to Truhlar and coworkers, 41,42 the M05-2X DFT 43 performs very well to predict the energetics and geometric properties of Zn(II) organo complexes. Moreover and through the systematic studies of complexes formed between Zn 2+ and nitrogen-rich fivemembered ring heterocycles, 33,40,44 we highlighted the ability of M05-2X and PBE0 density functionals with dispersion correction (+D3 45 ) to accurately describe both covalent and 2+ -Tz] complexes as determined in ref. 40 1A is for 1H-1,2,3-triazole, 1B is for 2H-1,2,3triazole, 2A is for 1H-1,2,4-triazole, and 2B is for 4H-1,2,4-triazole.…”

Section: Computational Detailsmentioning

confidence: 63%

“…Moreover and through the systematic studies of complexes formed between Zn 2+ and nitrogen-rich fivemembered ring heterocycles, 33,40,44 we highlighted the ability of M05-2X and PBE0 density functionals with dispersion correction (+D3 45 ) to accurately describe both covalent and 2+ -Tz] complexes as determined in ref. 40 1A is for 1H-1,2,3-triazole, 1B is for 2H-1,2,3triazole, 2A is for 1H-1,2,4-triazole, and 2B is for 4H-1,2,4-triazole. We also give the 3D electrostatic potential surface maps (3D MESP, isovalue of 0.01 e/au 3 ) of [Zn 2+ -Tz] complexes as computed using GAUSSIAN.…”

Section: Computational Detailsmentioning

confidence: 63%

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

Dahmani

Grubišić

Yaghlane³

et al. 2019

J. Phys. Chem. A

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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.

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“…They are described in ref. [1][2][3][4][5][6][7][8]. I suggest that you may try to nd the other isomers of your clusters based on these ndings.…”

Section: Discussion Faraday Discussionmentioning

confidence: 99%

Molecules in confinement in liquid solvents: general discussion

Ban¹,

Bowman²,

Bradforth³

et al. 2018

Faraday Discuss.

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opened a general discussion of the paper by Petr Slavicek: Is there a simple one-dimensional model system we can use to test your approach against exact quantum mechanics? Petr Slavicek responded: Linear potential is probably the most convenient test case as one can perform all of the calculations analytically (see also the answer to the next question). The use of the delta function constraint can also be justied within a more general semiclassical treatment of an excitation process with arbitrary laser pulse as outlined in ref. 1 (see also older related work in ref. 2 where the problem is discussed for a Gaussian shaped pulse). Here, an excitation Wigner function is introduced which is shown to be a Wigner function of the pulse envelope A(t), multiplied by the unltered Wigner function. For a constant envelope, we end up with the delta function.

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Insights on the interaction of Zn2+ cation with triazoles: Structures, bonding, electronic excitation and applications

Cited by 9 publications

References 70 publications

Theoretical treatment of IO–X (X = N₂, CO, CO₂, H₂O) complexes

Theoretical treatment of IO–X (X = N₂, CO, CO₂, H₂O) complexes

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

Molecules in confinement in liquid solvents: general discussion

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Insights on the interaction of Zn2+ cation with triazoles: Structures, bonding, electronic excitation and applications

Cited by 9 publications

References 70 publications

Theoretical treatment of IO–X (X = N2, CO, CO2, H2O) complexes

Theoretical treatment of IO–X (X = N2, CO, CO2, H2O) complexes

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

Molecules in confinement in liquid solvents: general discussion

Contact Info

Product

Resources

About

Theoretical treatment of IO–X (X = N₂, CO, CO₂, H₂O) complexes

Theoretical treatment of IO–X (X = N₂, CO, CO₂, H₂O) complexes

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