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Qatar National Research Fund - NPRP grant (5-318-1-063)

Authors

Publications

Supporting information for: Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework

Sredojević, Dušan; Moncho, Salvador; Raju, Rajesh Kumar; Belić, Milivoj R.; Brothers, Edward N.

(2018)

TY  - DATA
AU  - Sredojević, Dušan
AU  - Moncho, Salvador
AU  - Raju, Rajesh Kumar
AU  - Belić, Milivoj R.
AU  - Brothers, Edward N.
PY  - 2018
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/7902
UR  - https://figshare.com/articles/journal_contribution/Reversible_Olefin_Addition_to_Extended_Lattices_of_a_Nickel_Selenium_Framework/7123238
AB  - We performed density functional theory computations to study the structural and electronic properties as the basis of ethylene addition activity for [Ni(XC)4]n (X = Se, S)-extended lattices. We demonstrated that the mechanism of ethylene cycloaddition to a periodic [Ni(SeC)4]n two-dimensional (2D) network is analogous to that previously described for [Ni(SC)4]n 2D sheets and similar to the metal bis(dithiolene) molecular complexes [M(S2C2R2)2] (M = Ni, Pd, Pt, Co, Cu). These nanosheet materials avoid decomposition upon olefin addition, which is one of the main limitations of the molecular metal bis(dithiolene) complexes, as we find the decomposition processes to be thermodynamically unfavorable. Our calculations also suggest that the preferred conformation of the [Ni(SeC)4]n bilayer lattice is parallel displaced, with the Se atoms positioned above the Ni atoms, which is different from the eclipsed conformation found for [Ni(SC)4]n. We also managed to optimize an adduct of [Ni(SC)4]n in the bilayer form, which exceed the ethylene coverage of molecular complexes. We calculate that the preferred three-dimensional geometry of the stacked sheets is eclipsed because of strong van der Waals interactions. Such an arrangement of the sheets indicates that these materials should be highly porous, pointing to the high capacity for olefin bindings. Indeed, a few moderately stable ethylene adducts have been located. Owing to their unique structures and chemical reactivity, these newly predicted materials can be potentially developed as electrocatalysts for olefin purification. © 2018 American Chemical Society.
T2  - The Journal of Physical Chemistry C
T1  - Supporting information for: Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework
VL  - 122
IS  - 39
SP  - 22424
EP  - 22434
DO  - 10.1021/acs.jpcc.8b05707
ER  - 
@misc{
author = "Sredojević, Dušan and Moncho, Salvador and Raju, Rajesh Kumar and Belić, Milivoj R. and Brothers, Edward N.",
year = "2018",
abstract = "We performed density functional theory computations to study the structural and electronic properties as the basis of ethylene addition activity for [Ni(XC)4]n (X = Se, S)-extended lattices. We demonstrated that the mechanism of ethylene cycloaddition to a periodic [Ni(SeC)4]n two-dimensional (2D) network is analogous to that previously described for [Ni(SC)4]n 2D sheets and similar to the metal bis(dithiolene) molecular complexes [M(S2C2R2)2] (M = Ni, Pd, Pt, Co, Cu). These nanosheet materials avoid decomposition upon olefin addition, which is one of the main limitations of the molecular metal bis(dithiolene) complexes, as we find the decomposition processes to be thermodynamically unfavorable. Our calculations also suggest that the preferred conformation of the [Ni(SeC)4]n bilayer lattice is parallel displaced, with the Se atoms positioned above the Ni atoms, which is different from the eclipsed conformation found for [Ni(SC)4]n. We also managed to optimize an adduct of [Ni(SC)4]n in the bilayer form, which exceed the ethylene coverage of molecular complexes. We calculate that the preferred three-dimensional geometry of the stacked sheets is eclipsed because of strong van der Waals interactions. Such an arrangement of the sheets indicates that these materials should be highly porous, pointing to the high capacity for olefin bindings. Indeed, a few moderately stable ethylene adducts have been located. Owing to their unique structures and chemical reactivity, these newly predicted materials can be potentially developed as electrocatalysts for olefin purification. © 2018 American Chemical Society.",
journal = "The Journal of Physical Chemistry C",
title = "Supporting information for: Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework",
volume = "122",
number = "39",
pages = "22424-22434",
doi = "10.1021/acs.jpcc.8b05707"
}
Sredojević, D., Moncho, S., Raju, R. K., Belić, M. R.,& Brothers, E. N.. (2018). Supporting information for: Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework. in The Journal of Physical Chemistry C, 122(39), 22424-22434.
https://doi.org/10.1021/acs.jpcc.8b05707
Sredojević D, Moncho S, Raju RK, Belić MR, Brothers EN. Supporting information for: Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework. in The Journal of Physical Chemistry C. 2018;122(39):22424-22434.
doi:10.1021/acs.jpcc.8b05707 .
Sredojević, Dušan, Moncho, Salvador, Raju, Rajesh Kumar, Belić, Milivoj R., Brothers, Edward N., "Supporting information for: Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework" in The Journal of Physical Chemistry C, 122, no. 39 (2018):22424-22434,
https://doi.org/10.1021/acs.jpcc.8b05707 . .
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1
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Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework

Sredojević, Dušan; Moncho, Salvador; Raju, Rajesh Kumar; Belić, Milivoj R.; Brothers, Edward N.

(2018)

TY  - JOUR
AU  - Sredojević, Dušan
AU  - Moncho, Salvador
AU  - Raju, Rajesh Kumar
AU  - Belić, Milivoj R.
AU  - Brothers, Edward N.
PY  - 2018
UR  - http://vinar.vin.bg.ac.rs/handle/123456789/7901
AB  - We performed density functional theory computations to study the structural and electronic properties as the basis of ethylene addition activity for [Ni(XC)4]n (X = Se, S)-extended lattices. We demonstrated that the mechanism of ethylene cycloaddition to a periodic [Ni(SeC)4]n two-dimensional (2D) network is analogous to that previously described for [Ni(SC)4]n 2D sheets and similar to the metal bis(dithiolene) molecular complexes [M(S2C2R2)2] (M = Ni, Pd, Pt, Co, Cu). These nanosheet materials avoid decomposition upon olefin addition, which is one of the main limitations of the molecular metal bis(dithiolene) complexes, as we find the decomposition processes to be thermodynamically unfavorable. Our calculations also suggest that the preferred conformation of the [Ni(SeC)4]n bilayer lattice is parallel displaced, with the Se atoms positioned above the Ni atoms, which is different from the eclipsed conformation found for [Ni(SC)4]n. We also managed to optimize an adduct of [Ni(SC)4]n in the bilayer form, which exceed the ethylene coverage of molecular complexes. We calculate that the preferred three-dimensional geometry of the stacked sheets is eclipsed because of strong van der Waals interactions. Such an arrangement of the sheets indicates that these materials should be highly porous, pointing to the high capacity for olefin bindings. Indeed, a few moderately stable ethylene adducts have been located. Owing to their unique structures and chemical reactivity, these newly predicted materials can be potentially developed as electrocatalysts for olefin purification. © 2018 American Chemical Society.
T2  - The Journal of Physical Chemistry C
T1  - Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework
VL  - 122
IS  - 39
SP  - 22424
EP  - 22434
DO  - 10.1021/acs.jpcc.8b05707
ER  - 
@article{
author = "Sredojević, Dušan and Moncho, Salvador and Raju, Rajesh Kumar and Belić, Milivoj R. and Brothers, Edward N.",
year = "2018",
abstract = "We performed density functional theory computations to study the structural and electronic properties as the basis of ethylene addition activity for [Ni(XC)4]n (X = Se, S)-extended lattices. We demonstrated that the mechanism of ethylene cycloaddition to a periodic [Ni(SeC)4]n two-dimensional (2D) network is analogous to that previously described for [Ni(SC)4]n 2D sheets and similar to the metal bis(dithiolene) molecular complexes [M(S2C2R2)2] (M = Ni, Pd, Pt, Co, Cu). These nanosheet materials avoid decomposition upon olefin addition, which is one of the main limitations of the molecular metal bis(dithiolene) complexes, as we find the decomposition processes to be thermodynamically unfavorable. Our calculations also suggest that the preferred conformation of the [Ni(SeC)4]n bilayer lattice is parallel displaced, with the Se atoms positioned above the Ni atoms, which is different from the eclipsed conformation found for [Ni(SC)4]n. We also managed to optimize an adduct of [Ni(SC)4]n in the bilayer form, which exceed the ethylene coverage of molecular complexes. We calculate that the preferred three-dimensional geometry of the stacked sheets is eclipsed because of strong van der Waals interactions. Such an arrangement of the sheets indicates that these materials should be highly porous, pointing to the high capacity for olefin bindings. Indeed, a few moderately stable ethylene adducts have been located. Owing to their unique structures and chemical reactivity, these newly predicted materials can be potentially developed as electrocatalysts for olefin purification. © 2018 American Chemical Society.",
journal = "The Journal of Physical Chemistry C",
title = "Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework",
volume = "122",
number = "39",
pages = "22424-22434",
doi = "10.1021/acs.jpcc.8b05707"
}
Sredojević, D., Moncho, S., Raju, R. K., Belić, M. R.,& Brothers, E. N.. (2018). Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework. in The Journal of Physical Chemistry C, 122(39), 22424-22434.
https://doi.org/10.1021/acs.jpcc.8b05707
Sredojević D, Moncho S, Raju RK, Belić MR, Brothers EN. Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework. in The Journal of Physical Chemistry C. 2018;122(39):22424-22434.
doi:10.1021/acs.jpcc.8b05707 .
Sredojević, Dušan, Moncho, Salvador, Raju, Rajesh Kumar, Belić, Milivoj R., Brothers, Edward N., "Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework" in The Journal of Physical Chemistry C, 122, no. 39 (2018):22424-22434,
https://doi.org/10.1021/acs.jpcc.8b05707 . .
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