TY  - DATA
AU  - Dahmani, Rahma
AU  - Grubišić, Sonja
AU  - Đorđević, Ivana
AU  - Ben Yaghlane, Saida
AU  - Boughdiri, S.
AU  - Chambaud, Gilberte
AU  - Hochlaf, Majdi
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4512
AB  - Figure S1: Convergence of the total energy with plane wave cut-off and k point sampling mesh for MAF-66. Figure S2: Pore size distributions of MAF-66 (left) and ZTF (right). Figure S3: DFT optimized structures of parts of the supercells of ZTF (left) and MAF-66 (right) with one CO2 molecule inside. Figure S4: DFT optimized structure of parts of the supercell of MOF-66 with of one water molecule inside.
PB  - American Institute of Physics (AIP Publishing)
T2  - Journal of Chemical Physics
T1  - Supporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption"
UR  - https://hdl.handle.net/21.15107/rcub_cer_4512
ER  - 

@misc{
author = "Dahmani, Rahma and Grubišić, Sonja and Đorđević, Ivana and Ben Yaghlane, Saida and Boughdiri, S. and Chambaud, Gilberte and Hochlaf, Majdi",
year = "2021",
abstract = "Figure S1: Convergence of the total energy with plane wave cut-off and k point sampling mesh for MAF-66. Figure S2: Pore size distributions of MAF-66 (left) and ZTF (right). Figure S3: DFT optimized structures of parts of the supercells of ZTF (left) and MAF-66 (right) with one CO2 molecule inside. Figure S4: DFT optimized structure of parts of the supercell of MOF-66 with of one water molecule inside.",
publisher = "American Institute of Physics (AIP Publishing)",
journal = "Journal of Chemical Physics",
title = "Supporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption"",
url = "https://hdl.handle.net/21.15107/rcub_cer_4512"
}

Dahmani, R., Grubišić, S., Đorđević, I., Ben Yaghlane, S., Boughdiri, S., Chambaud, G.,& Hochlaf, M.. (2021). Supporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption". in Journal of Chemical Physics
American Institute of Physics (AIP Publishing)..
https://hdl.handle.net/21.15107/rcub_cer_4512

Dahmani R, Grubišić S, Đorđević I, Ben Yaghlane S, Boughdiri S, Chambaud G, Hochlaf M. Supporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption". in Journal of Chemical Physics. 2021;.
https://hdl.handle.net/21.15107/rcub_cer_4512 .

Dahmani, Rahma, Grubišić, Sonja, Đorđević, Ivana, Ben Yaghlane, Saida, Boughdiri, S., Chambaud, Gilberte, Hochlaf, Majdi, "Supporting material for: "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption"" in Journal of Chemical Physics (2021),
https://hdl.handle.net/21.15107/rcub_cer_4512 .

TY  - JOUR
AU  - Dahmani, Rahma
AU  - Grubišić, Sonja
AU  - Đorđević, Ivana
AU  - Ben Yaghlane, Saida
AU  - Boughdiri, S.
AU  - Chambaud, Gilberte
AU  - Hochlaf, Majdi
PY  - 2021
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4511
AB  - In search for future good adsorbents for CO2 capture, a nitrogen-rich triazole-type Metal-Organic Framework (MOF) is proposed based on the rational design and theoretical molecular simulations. The structure of the proposed MOF, named Zinc Triazolate based Framework (ZTF), is obtained by replacing the amine-organic linker of MAF-66 by a triazole, and its structural parameters are deduced. We used grand-canonical Monte Carlo (GCMC) simulations based on generic classical force fields to correctly predict the adsorption isotherms of CO2 and H2O. For water adsorption in MAF-66 and ZTF, simulations revealed that the strong hydrogen bonding interactions of water with the N atoms of triazole rings of the frameworks are the main driving forces for the high adsorption uptake of water. We also show that the proposed ZTF porous material exhibits exceptional high CO2 uptake capacity at low pressure, better than MAF-66. Moreover, the nature of the interactions between CO2 and the MAF-66 and ZTF surface cavities was examined at the microscopic level. Computations show that the interactions occur at two different sites, consisting of Lewis acid-Lewis base interactions and hydrogen bonding, together with obvious electrostatic interactions. In addition, we investigated the influence of the presence of H2O molecules on the CO2 adsorption on the ZTF MOF. GCMC simulations reveal that the addition of H2O molecules leads to an enhancement of the CO2 adsorption at very low pressures but a reduction of this CO2 adsorption at higher pressures.
PB  - American Institute of Physics (AIP Publishing)
T2  - Journal of Chemical Physics
T1  - In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption
VL  - 154
IS  - 2
SP  - 024303
DO  - 10.1063/5.0037594
ER  - 

@article{
author = "Dahmani, Rahma and Grubišić, Sonja and Đorđević, Ivana and Ben Yaghlane, Saida and Boughdiri, S. and Chambaud, Gilberte and Hochlaf, Majdi",
year = "2021",
abstract = "In search for future good adsorbents for CO2 capture, a nitrogen-rich triazole-type Metal-Organic Framework (MOF) is proposed based on the rational design and theoretical molecular simulations. The structure of the proposed MOF, named Zinc Triazolate based Framework (ZTF), is obtained by replacing the amine-organic linker of MAF-66 by a triazole, and its structural parameters are deduced. We used grand-canonical Monte Carlo (GCMC) simulations based on generic classical force fields to correctly predict the adsorption isotherms of CO2 and H2O. For water adsorption in MAF-66 and ZTF, simulations revealed that the strong hydrogen bonding interactions of water with the N atoms of triazole rings of the frameworks are the main driving forces for the high adsorption uptake of water. We also show that the proposed ZTF porous material exhibits exceptional high CO2 uptake capacity at low pressure, better than MAF-66. Moreover, the nature of the interactions between CO2 and the MAF-66 and ZTF surface cavities was examined at the microscopic level. Computations show that the interactions occur at two different sites, consisting of Lewis acid-Lewis base interactions and hydrogen bonding, together with obvious electrostatic interactions. In addition, we investigated the influence of the presence of H2O molecules on the CO2 adsorption on the ZTF MOF. GCMC simulations reveal that the addition of H2O molecules leads to an enhancement of the CO2 adsorption at very low pressures but a reduction of this CO2 adsorption at higher pressures.",
publisher = "American Institute of Physics (AIP Publishing)",
journal = "Journal of Chemical Physics",
title = "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption",
volume = "154",
number = "2",
pages = "024303",
doi = "10.1063/5.0037594"
}

Dahmani, R., Grubišić, S., Đorđević, I., Ben Yaghlane, S., Boughdiri, S., Chambaud, G.,& Hochlaf, M.. (2021). In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption. in Journal of Chemical Physics
American Institute of Physics (AIP Publishing)., 154(2), 024303.
https://doi.org/10.1063/5.0037594

Dahmani R, Grubišić S, Đorđević I, Ben Yaghlane S, Boughdiri S, Chambaud G, Hochlaf M. In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption. in Journal of Chemical Physics. 2021;154(2):024303.
doi:10.1063/5.0037594 .

Dahmani, Rahma, Grubišić, Sonja, Đorđević, Ivana, Ben Yaghlane, Saida, Boughdiri, S., Chambaud, Gilberte, Hochlaf, Majdi, "In silico design of a new Zn-triazole based metal-organic framework for CO2 and H2O adsorption" in Journal of Chemical Physics, 154, no. 2 (2021):024303,
https://doi.org/10.1063/5.0037594 . .

TY  - JOUR
AU  - Nikolić, Stefan
AU  - Grgurić-Šipka, Sanja
AU  - Đorđević, Ivana
AU  - Dahmani, Rahma
AU  - Dekanski, Dragana
AU  - Vidičević, Sašenka
AU  - Tošić, Jelena
AU  - Mitić, Dragana
AU  - Grubišić, Sonja
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3259
AB  - In search for antitumor metal-based drugs that would mitigate the severe side-effects of cisplatin, Ru(II) complexes are gaining increasing recent interest. In this work, we report on the synthesis, characterization (1H- and 13C-NMR, FT-IR), and cytotoxicity studies of two new half-sandwich organometallic Ru(II) complexes of the general formula [Ru(η6-arene)(XY)Cl](PF6) where arene = benzene or toluene and XY = bidentates: dipyrido[3,2-a:2′,3′-c]phenazine (dppz) or 2-(9-anthryl)-1H-imidazo[4,5-f][1,10]phenanthroline (aip), which are bound to Ru(II) via two phenanthroline-N atoms in a characteristic “piano-stool” configuration of Ru(II)-arene complexes—as confirmed by vibrational and NMR spectra. In addition, cytotoxic studies were performed for similar half-sandwich organometallic [Ru(η6-p-cymene)(Me2dppz)Cl]PF6 complex (Me2dppz = 11,12-dimethyl-dipyrido[3,2-a:2′,3′-c]phenazine). This study is complemented with elaborate modeling with density functional theory (DFT) calculations, which provided insight into reactive sites of Ru(II) structures, further detailed by molecular docking on the B-DNA dodecamer, which identified binding sites and affinities: most pronounced for the [Ru(η6-benzene)(aip)Cl](PF6) in both A-T and G-C regions of the DNA minor groove. Cytotoxic activity was probed versus tumor cell lines B16, C6, and U251 (B16 mouse melanoma, C6 rat glioma, U251 human glioblastoma) and non-tumor cell line HACAT (HACAT normal human keratinocytes).
PB  - Taylor & Francis
T2  - Journal of Coordination Chemistry
T1  - Half-sandwich ruthenium(II)-arene complexes: synthesis, spectroscopic studies, biological properties, and molecular modeling
VL  - 72
IS  - 1
SP  - 148
EP  - 163
DO  - 10.1080/00958972.2018.1553298
ER  - 

@article{
author = "Nikolić, Stefan and Grgurić-Šipka, Sanja and Đorđević, Ivana and Dahmani, Rahma and Dekanski, Dragana and Vidičević, Sašenka and Tošić, Jelena and Mitić, Dragana and Grubišić, Sonja",
year = "2019",
abstract = "In search for antitumor metal-based drugs that would mitigate the severe side-effects of cisplatin, Ru(II) complexes are gaining increasing recent interest. In this work, we report on the synthesis, characterization (1H- and 13C-NMR, FT-IR), and cytotoxicity studies of two new half-sandwich organometallic Ru(II) complexes of the general formula [Ru(η6-arene)(XY)Cl](PF6) where arene = benzene or toluene and XY = bidentates: dipyrido[3,2-a:2′,3′-c]phenazine (dppz) or 2-(9-anthryl)-1H-imidazo[4,5-f][1,10]phenanthroline (aip), which are bound to Ru(II) via two phenanthroline-N atoms in a characteristic “piano-stool” configuration of Ru(II)-arene complexes—as confirmed by vibrational and NMR spectra. In addition, cytotoxic studies were performed for similar half-sandwich organometallic [Ru(η6-p-cymene)(Me2dppz)Cl]PF6 complex (Me2dppz = 11,12-dimethyl-dipyrido[3,2-a:2′,3′-c]phenazine). This study is complemented with elaborate modeling with density functional theory (DFT) calculations, which provided insight into reactive sites of Ru(II) structures, further detailed by molecular docking on the B-DNA dodecamer, which identified binding sites and affinities: most pronounced for the [Ru(η6-benzene)(aip)Cl](PF6) in both A-T and G-C regions of the DNA minor groove. Cytotoxic activity was probed versus tumor cell lines B16, C6, and U251 (B16 mouse melanoma, C6 rat glioma, U251 human glioblastoma) and non-tumor cell line HACAT (HACAT normal human keratinocytes).",
publisher = "Taylor & Francis",
journal = "Journal of Coordination Chemistry",
title = "Half-sandwich ruthenium(II)-arene complexes: synthesis, spectroscopic studies, biological properties, and molecular modeling",
volume = "72",
number = "1",
pages = "148-163",
doi = "10.1080/00958972.2018.1553298"
}

Nikolić, S., Grgurić-Šipka, S., Đorđević, I., Dahmani, R., Dekanski, D., Vidičević, S., Tošić, J., Mitić, D.,& Grubišić, S.. (2019). Half-sandwich ruthenium(II)-arene complexes: synthesis, spectroscopic studies, biological properties, and molecular modeling. in Journal of Coordination Chemistry
Taylor & Francis., 72(1), 148-163.
https://doi.org/10.1080/00958972.2018.1553298

Nikolić S, Grgurić-Šipka S, Đorđević I, Dahmani R, Dekanski D, Vidičević S, Tošić J, Mitić D, Grubišić S. Half-sandwich ruthenium(II)-arene complexes: synthesis, spectroscopic studies, biological properties, and molecular modeling. in Journal of Coordination Chemistry. 2019;72(1):148-163.
doi:10.1080/00958972.2018.1553298 .

Nikolić, Stefan, Grgurić-Šipka, Sanja, Đorđević, Ivana, Dahmani, Rahma, Dekanski, Dragana, Vidičević, Sašenka, Tošić, Jelena, Mitić, Dragana, Grubišić, Sonja, "Half-sandwich ruthenium(II)-arene complexes: synthesis, spectroscopic studies, biological properties, and molecular modeling" in Journal of Coordination Chemistry, 72, no. 1 (2019):148-163,
https://doi.org/10.1080/00958972.2018.1553298 . .

TY  - JOUR
AU  - Nikolić, Stefan
AU  - Grgurić-Šipka, Sanja
AU  - Đorđević, Ivana
AU  - Dahmani, Rahma
AU  - Dekanski, Dragana
AU  - Vidičević, Sašenka
AU  - Tošić, Jelena
AU  - Mitić, Dragana
AU  - Grubišić, Sonja
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3260
AB  - In search for antitumor metal-based drugs that would mitigate the severe side-effects of cisplatin, Ru(II) complexes are gaining increasing recent interest. In this work, we report on the synthesis, characterization (1H- and 13C-NMR, FT-IR), and cytotoxicity studies of two new half-sandwich organometallic Ru(II) complexes of the general formula [Ru(η6-arene)(XY)Cl](PF6) where arene = benzene or toluene and XY = bidentates: dipyrido[3,2-a:2′,3′-c]phenazine (dppz) or 2-(9-anthryl)-1H-imidazo[4,5-f][1,10]phenanthroline (aip), which are bound to Ru(II) via two phenanthroline-N atoms in a characteristic “piano-stool” configuration of Ru(II)-arene complexes—as confirmed by vibrational and NMR spectra. In addition, cytotoxic studies were performed for similar half-sandwich organometallic [Ru(η6-p-cymene)(Me2dppz)Cl]PF6 complex (Me2dppz = 11,12-dimethyl-dipyrido[3,2-a:2′,3′-c]phenazine). This study is complemented with elaborate modeling with density functional theory (DFT) calculations, which provided insight into reactive sites of Ru(II) structures, further detailed by molecular docking on the B-DNA dodecamer, which identified binding sites and affinities: most pronounced for the [Ru(η6-benzene)(aip)Cl](PF6) in both A-T and G-C regions of the DNA minor groove. Cytotoxic activity was probed versus tumor cell lines B16, C6, and U251 (B16 mouse melanoma, C6 rat glioma, U251 human glioblastoma) and non-tumor cell line HACAT (HACAT normal human keratinocytes).
PB  - Taylor & Francis
T2  - Journal of Coordination Chemistry
T1  - Half-sandwich ruthenium(II)-arene complexes: synthesis, spectroscopic studies, biological properties, and molecular modeling
VL  - 72
IS  - 1
SP  - 148
EP  - 163
DO  - 10.1080/00958972.2018.1553298
ER  - 

@article{
author = "Nikolić, Stefan and Grgurić-Šipka, Sanja and Đorđević, Ivana and Dahmani, Rahma and Dekanski, Dragana and Vidičević, Sašenka and Tošić, Jelena and Mitić, Dragana and Grubišić, Sonja",
year = "2019",
abstract = "In search for antitumor metal-based drugs that would mitigate the severe side-effects of cisplatin, Ru(II) complexes are gaining increasing recent interest. In this work, we report on the synthesis, characterization (1H- and 13C-NMR, FT-IR), and cytotoxicity studies of two new half-sandwich organometallic Ru(II) complexes of the general formula [Ru(η6-arene)(XY)Cl](PF6) where arene = benzene or toluene and XY = bidentates: dipyrido[3,2-a:2′,3′-c]phenazine (dppz) or 2-(9-anthryl)-1H-imidazo[4,5-f][1,10]phenanthroline (aip), which are bound to Ru(II) via two phenanthroline-N atoms in a characteristic “piano-stool” configuration of Ru(II)-arene complexes—as confirmed by vibrational and NMR spectra. In addition, cytotoxic studies were performed for similar half-sandwich organometallic [Ru(η6-p-cymene)(Me2dppz)Cl]PF6 complex (Me2dppz = 11,12-dimethyl-dipyrido[3,2-a:2′,3′-c]phenazine). This study is complemented with elaborate modeling with density functional theory (DFT) calculations, which provided insight into reactive sites of Ru(II) structures, further detailed by molecular docking on the B-DNA dodecamer, which identified binding sites and affinities: most pronounced for the [Ru(η6-benzene)(aip)Cl](PF6) in both A-T and G-C regions of the DNA minor groove. Cytotoxic activity was probed versus tumor cell lines B16, C6, and U251 (B16 mouse melanoma, C6 rat glioma, U251 human glioblastoma) and non-tumor cell line HACAT (HACAT normal human keratinocytes).",
publisher = "Taylor & Francis",
journal = "Journal of Coordination Chemistry",
title = "Half-sandwich ruthenium(II)-arene complexes: synthesis, spectroscopic studies, biological properties, and molecular modeling",
volume = "72",
number = "1",
pages = "148-163",
doi = "10.1080/00958972.2018.1553298"
}

Nikolić, S., Grgurić-Šipka, S., Đorđević, I., Dahmani, R., Dekanski, D., Vidičević, S., Tošić, J., Mitić, D.,& Grubišić, S.. (2019). Half-sandwich ruthenium(II)-arene complexes: synthesis, spectroscopic studies, biological properties, and molecular modeling. in Journal of Coordination Chemistry
Taylor & Francis., 72(1), 148-163.
https://doi.org/10.1080/00958972.2018.1553298

Nikolić S, Grgurić-Šipka S, Đorđević I, Dahmani R, Dekanski D, Vidičević S, Tošić J, Mitić D, Grubišić S. Half-sandwich ruthenium(II)-arene complexes: synthesis, spectroscopic studies, biological properties, and molecular modeling. in Journal of Coordination Chemistry. 2019;72(1):148-163.
doi:10.1080/00958972.2018.1553298 .

Nikolić, Stefan, Grgurić-Šipka, Sanja, Đorđević, Ivana, Dahmani, Rahma, Dekanski, Dragana, Vidičević, Sašenka, Tošić, Jelena, Mitić, Dragana, Grubišić, Sonja, "Half-sandwich ruthenium(II)-arene complexes: synthesis, spectroscopic studies, biological properties, and molecular modeling" in Journal of Coordination Chemistry, 72, no. 1 (2019):148-163,
https://doi.org/10.1080/00958972.2018.1553298 . .

TY  - JOUR
AU  - Dahmani, Rahma
AU  - Grubišić, Sonja
AU  - Yaghlane, Saida Ben
AU  - Boughdiri, Salima
AU  - Hochlaf, Majdi
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3270
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3271
AB  - 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.
PB  - American Chemical Society (ACS)
T2  - The Journal of Physical Chemistry A
T1  - Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications
VL  - 123
IS  - 26
SP  - 5555
EP  - 5565
DO  - 10.1021/acs.jpca.9b03228
ER  - 

@article{
author = "Dahmani, Rahma and Grubišić, Sonja and Yaghlane, Saida Ben and Boughdiri, Salima and Hochlaf, Majdi",
year = "2019",
abstract = "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.",
publisher = "American Chemical Society (ACS)",
journal = "The Journal of Physical Chemistry A",
title = "Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications",
volume = "123",
number = "26",
pages = "5555-5565",
doi = "10.1021/acs.jpca.9b03228"
}

Dahmani, R., Grubišić, S., Yaghlane, S. B., Boughdiri, S.,& Hochlaf, M.. (2019). Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications. in The Journal of Physical Chemistry A
American Chemical Society (ACS)., 123(26), 5555-5565.
https://doi.org/10.1021/acs.jpca.9b03228

Dahmani R, Grubišić S, Yaghlane SB, Boughdiri S, Hochlaf M. Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications. in The Journal of Physical Chemistry A. 2019;123(26):5555-5565.
doi:10.1021/acs.jpca.9b03228 .

Dahmani, Rahma, Grubišić, Sonja, Yaghlane, Saida Ben, Boughdiri, Salima, Hochlaf, Majdi, "Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications" in The Journal of Physical Chemistry A, 123, no. 26 (2019):5555-5565,
https://doi.org/10.1021/acs.jpca.9b03228 . .

TY  - JOUR
AU  - Dahmani, Rahma
AU  - Grubišić, Sonja
AU  - Yaghlane, Saida Ben
AU  - Boughdiri, Salima
AU  - Hochlaf, Majdi
PY  - 2019
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/3270
AB  - 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.
PB  - American Chemical Society (ACS)
T2  - The Journal of Physical Chemistry A
T1  - Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications
VL  - 123
IS  - 26
SP  - 5555
EP  - 5565
DO  - 10.1021/acs.jpca.9b03228
ER  - 

@article{
author = "Dahmani, Rahma and Grubišić, Sonja and Yaghlane, Saida Ben and Boughdiri, Salima and Hochlaf, Majdi",
year = "2019",
abstract = "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.",
publisher = "American Chemical Society (ACS)",
journal = "The Journal of Physical Chemistry A",
title = "Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications",
volume = "123",
number = "26",
pages = "5555-5565",
doi = "10.1021/acs.jpca.9b03228"
}

Dahmani, R., Grubišić, S., Yaghlane, S. B., Boughdiri, S.,& Hochlaf, M.. (2019). Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications. in The Journal of Physical Chemistry A
American Chemical Society (ACS)., 123(26), 5555-5565.
https://doi.org/10.1021/acs.jpca.9b03228

Dahmani R, Grubišić S, Yaghlane SB, Boughdiri S, Hochlaf M. Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications. in The Journal of Physical Chemistry A. 2019;123(26):5555-5565.
doi:10.1021/acs.jpca.9b03228 .

Dahmani, Rahma, Grubišić, Sonja, Yaghlane, Saida Ben, Boughdiri, Salima, Hochlaf, Majdi, "Complexes of Zn(II)–Triazoles with CO2 and H2O: Structures, Energetics, and Applications" in The Journal of Physical Chemistry A, 123, no. 26 (2019):5555-5565,
https://doi.org/10.1021/acs.jpca.9b03228 . .