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Abdou Boucekkine – One of the best experts on this subject based on the ideXlab platform.

  • Switching of reverse charge transfers for a rational design of an OFF-ON phosphorescent chemodosimeter of cyanide anions.
    Inorganic Chemistry, 2013
    Co-Authors: Jean-luc Fillaut, Huriye Akdas-kilig, Edouard Dean, Camille Latouche, Abdou Boucekkine

    Abstract:

    A rational approach to luminescence turn-on sensing of cyanide by a dicyanovinyl-substituted acetylide Pt(II) complex, which primarily relies on the nucleophilic addition reaction of cyanide anions to the α-position of the dicyanovinyl group, is described. The strategy used for the design of this cyanide-selective sensor takes advantage of a switch of charge transfer from ML’CT to MLCT/L’LCT in this acetylide Pt(II) sensor. As a result, this chromophore that exhibits almost no basal luminescence displays observable changes in its UV-visible spectrum and acquires strong phosphorescence upon addition of cyanide anions. DFT computations reveal that the frontier molecular orbitals of the Anionic System obtained after addition of CN(-) are drastically different from those of the neutral initial species. TD-DFT computations permitted a full assignment of the observed absorption bands and explained well the emissive properties of the species under consideration.

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  • Switching of Reverse Charge Transfers for a Rational Design of an OFF–ON Phosphorescent Chemodosimeter of Cyanide Anions
    Inorganic Chemistry, 2013
    Co-Authors: Jean-luc Fillaut, Huriye Akdas-kilig, Edouard Dean, Camille Latouche, Abdou Boucekkine

    Abstract:

    A rational approach to luminescence turn-on sensing of cyanide by a dicyanovinyl-substituted acetylide Pt(II) complex, which primarily relies on the nucleophilic addition reaction of cyanide anions to the α-position of the dicyanovinyl group, is described. The strategy used for the design of this cyanide-selective sensor takes advantage of a switch of charge transfer from ML′CT to MLCT/L′LCT in this acetylide Pt(II) sensor. As a result, this chromophore that exhibits almost no basal luminescence displays observable changes in its UV–visible spectrum and acquires strong phosphorescence upon addition of cyanide anions. DFT computations reveal that the frontier molecular orbitals of the Anionic System obtained after addition of CN– are drastically different from those of the neutral initial species. TD-DFT computations permitted a full assignment of the observed absorption bands and explained well the emissive properties of the species under consideration.

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Jean-luc Fillaut – One of the best experts on this subject based on the ideXlab platform.

  • Switching of reverse charge transfers for a rational design of an OFF-ON phosphorescent chemodosimeter of cyanide anions.
    Inorganic Chemistry, 2013
    Co-Authors: Jean-luc Fillaut, Huriye Akdas-kilig, Edouard Dean, Camille Latouche, Abdou Boucekkine

    Abstract:

    A rational approach to luminescence turn-on sensing of cyanide by a dicyanovinyl-substituted acetylide Pt(II) complex, which primarily relies on the nucleophilic addition reaction of cyanide anions to the α-position of the dicyanovinyl group, is described. The strategy used for the design of this cyanide-selective sensor takes advantage of a switch of charge transfer from ML’CT to MLCT/L’LCT in this acetylide Pt(II) sensor. As a result, this chromophore that exhibits almost no basal luminescence displays observable changes in its UV-visible spectrum and acquires strong phosphorescence upon addition of cyanide anions. DFT computations reveal that the frontier molecular orbitals of the Anionic System obtained after addition of CN(-) are drastically different from those of the neutral initial species. TD-DFT computations permitted a full assignment of the observed absorption bands and explained well the emissive properties of the species under consideration.

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  • Switching of Reverse Charge Transfers for a Rational Design of an OFF–ON Phosphorescent Chemodosimeter of Cyanide Anions
    Inorganic Chemistry, 2013
    Co-Authors: Jean-luc Fillaut, Huriye Akdas-kilig, Edouard Dean, Camille Latouche, Abdou Boucekkine

    Abstract:

    A rational approach to luminescence turn-on sensing of cyanide by a dicyanovinyl-substituted acetylide Pt(II) complex, which primarily relies on the nucleophilic addition reaction of cyanide anions to the α-position of the dicyanovinyl group, is described. The strategy used for the design of this cyanide-selective sensor takes advantage of a switch of charge transfer from ML′CT to MLCT/L′LCT in this acetylide Pt(II) sensor. As a result, this chromophore that exhibits almost no basal luminescence displays observable changes in its UV–visible spectrum and acquires strong phosphorescence upon addition of cyanide anions. DFT computations reveal that the frontier molecular orbitals of the Anionic System obtained after addition of CN– are drastically different from those of the neutral initial species. TD-DFT computations permitted a full assignment of the observed absorption bands and explained well the emissive properties of the species under consideration.

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Majdi Hochlaf – One of the best experts on this subject based on the ideXlab platform.

  • Characterization and reactivity of the weakly bound complexes of the [H, N, S]− Anionic System with astrophysical and biological implications
    The Journal of Chemical Physics, 2015
    Co-Authors: Tarek Trabelsi, Y. Ajili, S. Ben Yaghlane, Nejm-eddine Jaidane, M. Mogren Al-mogren, Joseph S. Francisco, Majdi Hochlaf

    Abstract:

    We investigate the lowest electronic states of doublet and quartet spin multiplicity states of HNS− and HSN− together with their parent neutral triatomic molecules. Computations were performed using highly accurate ab initio methods with a large basis set. One-dimensional cuts of the full-dimensional potential energy surfaces (PESs) along the interatomic distances and bending angle are presented for each isomer. Results show that the ground Anionic states are stable with respect to the electron detachment process and that the long range parts of the PESs correlating to the SH− + N, SN− + H, SN + H−, NH + S−, and NH− + S are bound. In addition, we predict the existence of long-lived weakly bound Anionic complexes that can be formed after cold collisions between SN− and H or SH− and N. The implications for the reactivity of these species are discussed; specifically, it is shown that the reactions involving SH−, SN−, and NH− lead either to the formation of HNS− or HSN− in their electronic ground states or to autodetachment processes. Thus, providing an explanation for why the anions, SH−, SN−, and NH−, have limiting detectability in astrophysical media despite the observation of their corresponding neutral species. In a biological context, we suggest that HSN− and HNS− should be incorporated into H2S-assisted heme-catalyzed reduction mechanism of nitrites in vivo.

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  • characterization and reactivity of the weakly bound complexes of the h n s Anionic System with astrophysical and biological implications
    Journal of Chemical Physics, 2015
    Co-Authors: Tarek Trabelsi, Y. Ajili, Nejm-eddine Jaidane, Joseph S. Francisco, Ben S Yaghlane, Mogren M Almogren, Majdi Hochlaf

    Abstract:

    We investigate the lowest electronic states of doublet and quartet spin multiplicity states of HNS− and HSN− together with their parent neutral triatomic molecules. Computations were performed using highly accurate ab initio methods with a large basis set. One-dimensional cuts of the full-dimensional potential energy surfaces (PESs) along the interatomic distances and bending angle are presented for each isomer. Results show that the ground Anionic states are stable with respect to the electron detachment process and that the long range parts of the PESs correlating to the SH− + N, SN− + H, SN + H−, NH + S−, and NH− + S are bound. In addition, we predict the existence of long-lived weakly bound Anionic complexes that can be formed after cold collisions between SN− and H or SH− and N. The implications for the reactivity of these species are discussed; specifically, it is shown that the reactions involving SH−, SN−, and NH− lead either to the formation of HNS− or HSN− in their electronic ground states or to autodetachment processes. Thus, providing an explanation for why the anions, SH−, SN−, and NH−, have limiting detectability in astrophysical media despite the observation of their corresponding neutral species. In a biological context, we suggest that HSN− and HNS− should be incorporated into H2S-assisted heme-catalyzed reduction mechanism of nitrites in vivo.

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