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Benzopyridine

The Experts below are selected from a list of 78 Experts worldwide ranked by ideXlab platform

Melanie Rademeyer – 1st expert on this subject based on the ideXlab platform

  • Structures and trends of one-dimensional halide-bridged polymers of five-coordinate cadmium(II) and mercury(II) with Benzopyridine and -pyrazine-type N-donor ligands
    CrystEngComm, 2020
    Co-Authors: Cara Slabbert, Melanie Rademeyer

    Abstract:

    Cadmium and mercury dihalides were reacted with Benzopyridine– and benzopyrazine-type N-donor ligands as Lewis bases. The solid-state structures of 13 novel reaction products were studied by X-ray diffraction. Eleven of the structures can be classified as one-dimensional halide-bridged polymers of composition [M(μ-X)2(L)]∞, in which the metal ion displays a coordination number of five, while the remaining two structures exhibit one-dimensional dimers that are linked by long, semi-coordinate M–X⋯M–X interactions to form pseudo-halide-bridged polymers. Four of the structures contain Cd2+ as the metal ion, while the remaining nine have Hg2+ as the metal ion. Although all the halide-bridged polymers show a coordination number of five, two different metal cation geometries are displayed. A detailed comparison of all structural results, which includes related compounds from the literature and allows for the study of the effect of an increase in the width of the N-donor ligand on the halide-bridged chain geometries and other structural features, concludes the discussion.

  • structures and trends of neutral mxxsolvent4 x tetrahedra and anionic mx4 2 tetrahalometallates of zinc ii cadmium ii and mercury ii with Benzopyridine and benzopyrazine type n donor ligands or cations
    CrystEngComm, 2016
    Co-Authors: Cara Slabbert, Melanie Rademeyer

    Abstract:

    Zinc, cadmium and mercury dihalides were reacted with Benzopyridine– and benzopyrazine-type N-donor molecules acridine (acr), phenazine (phe), quinoline (quin) and quinoxaline (quinox) as ligands or cations. The solid-state structures of 16 novel, zero-dimensional reaction products were studied by X-ray diffraction. Seven of the compounds were prepared in the presence of an inorganic acid, HX, which resulted in the formation of anionic tetrahalometallates, [MX4]2−, with either Cd2+ or Hg2+ as the cationic metal center and quinolinium (quin-H), quinoxalinium (quinox-H), acridinium (acr-H) or phenazinium (phe-H) as the counter cation. The other nine compounds contain Zn2+ as the tetrahedral cationic node. Five of the nine Zn2+ compounds are neutral, and four are ionic. Three of the four ionic Zn2+ compounds contain an anionic tetrahalometallate inorganic moiety, [ZnX4]2−, while the inorganic component of the fourth ionic Zn2+ compound is coordinated by three halido ligands and one aqua ligand, [ZnX3(H2O)]−. Structural trends, hydrogen bonding interactions and aromatic interactions are identified. In addition, it is observed that in the case of the neutral phenazine or acridine compounds, the size of the organic molecule prevents coordination of the molecule to the metal ion.

  • Structures and trends of neutral MXxsolvent4−x tetrahedra and anionic [MX4]2− tetrahalometallates of zinc(II), cadmium(II) and mercury(II) with Benzopyridine– and benzopyrazine-type N-donor ligands or cations
    CrystEngComm, 2016
    Co-Authors: Cara Slabbert, Melanie Rademeyer

    Abstract:

    Zinc, cadmium and mercury dihalides were reacted with Benzopyridine– and benzopyrazine-type N-donor molecules acridine (acr), phenazine (phe), quinoline (quin) and quinoxaline (quinox) as ligands or cations. The solid-state structures of 16 novel, zero-dimensional reaction products were studied by X-ray diffraction. Seven of the compounds were prepared in the presence of an inorganic acid, HX, which resulted in the formation of anionic tetrahalometallates, [MX4]2−, with either Cd2+ or Hg2+ as the cationic metal center and quinolinium (quin-H), quinoxalinium (quinox-H), acridinium (acr-H) or phenazinium (phe-H) as the counter cation. The other nine compounds contain Zn2+ as the tetrahedral cationic node. Five of the nine Zn2+ compounds are neutral, and four are ionic. Three of the four ionic Zn2+ compounds contain an anionic tetrahalometallate inorganic moiety, [ZnX4]2−, while the inorganic component of the fourth ionic Zn2+ compound is coordinated by three halido ligands and one aqua ligand, [ZnX3(H2O)]−. Structural trends, hydrogen bonding interactions and aromatic interactions are identified. In addition, it is observed that in the case of the neutral phenazine or acridine compounds, the size of the organic molecule prevents coordination of the molecule to the metal ion.

Cara Slabbert – 2nd expert on this subject based on the ideXlab platform

  • Structures and trends of one-dimensional halide-bridged polymers of five-coordinate cadmium(II) and mercury(II) with Benzopyridine and -pyrazine-type N-donor ligands
    CrystEngComm, 2020
    Co-Authors: Cara Slabbert, Melanie Rademeyer

    Abstract:

    Cadmium and mercury dihalides were reacted with Benzopyridine– and benzopyrazine-type N-donor ligands as Lewis bases. The solid-state structures of 13 novel reaction products were studied by X-ray diffraction. Eleven of the structures can be classified as one-dimensional halide-bridged polymers of composition [M(μ-X)2(L)]∞, in which the metal ion displays a coordination number of five, while the remaining two structures exhibit one-dimensional dimers that are linked by long, semi-coordinate M–X⋯M–X interactions to form pseudo-halide-bridged polymers. Four of the structures contain Cd2+ as the metal ion, while the remaining nine have Hg2+ as the metal ion. Although all the halide-bridged polymers show a coordination number of five, two different metal cation geometries are displayed. A detailed comparison of all structural results, which includes related compounds from the literature and allows for the study of the effect of an increase in the width of the N-donor ligand on the halide-bridged chain geometries and other structural features, concludes the discussion.

  • structures and trends of neutral mxxsolvent4 x tetrahedra and anionic mx4 2 tetrahalometallates of zinc ii cadmium ii and mercury ii with Benzopyridine and benzopyrazine type n donor ligands or cations
    CrystEngComm, 2016
    Co-Authors: Cara Slabbert, Melanie Rademeyer

    Abstract:

    Zinc, cadmium and mercury dihalides were reacted with Benzopyridine– and benzopyrazine-type N-donor molecules acridine (acr), phenazine (phe), quinoline (quin) and quinoxaline (quinox) as ligands or cations. The solid-state structures of 16 novel, zero-dimensional reaction products were studied by X-ray diffraction. Seven of the compounds were prepared in the presence of an inorganic acid, HX, which resulted in the formation of anionic tetrahalometallates, [MX4]2−, with either Cd2+ or Hg2+ as the cationic metal center and quinolinium (quin-H), quinoxalinium (quinox-H), acridinium (acr-H) or phenazinium (phe-H) as the counter cation. The other nine compounds contain Zn2+ as the tetrahedral cationic node. Five of the nine Zn2+ compounds are neutral, and four are ionic. Three of the four ionic Zn2+ compounds contain an anionic tetrahalometallate inorganic moiety, [ZnX4]2−, while the inorganic component of the fourth ionic Zn2+ compound is coordinated by three halido ligands and one aqua ligand, [ZnX3(H2O)]−. Structural trends, hydrogen bonding interactions and aromatic interactions are identified. In addition, it is observed that in the case of the neutral phenazine or acridine compounds, the size of the organic molecule prevents coordination of the molecule to the metal ion.

  • Structures and trends of neutral MXxsolvent4−x tetrahedra and anionic [MX4]2− tetrahalometallates of zinc(II), cadmium(II) and mercury(II) with Benzopyridine– and benzopyrazine-type N-donor ligands or cations
    CrystEngComm, 2016
    Co-Authors: Cara Slabbert, Melanie Rademeyer

    Abstract:

    Zinc, cadmium and mercury dihalides were reacted with Benzopyridine– and benzopyrazine-type N-donor molecules acridine (acr), phenazine (phe), quinoline (quin) and quinoxaline (quinox) as ligands or cations. The solid-state structures of 16 novel, zero-dimensional reaction products were studied by X-ray diffraction. Seven of the compounds were prepared in the presence of an inorganic acid, HX, which resulted in the formation of anionic tetrahalometallates, [MX4]2−, with either Cd2+ or Hg2+ as the cationic metal center and quinolinium (quin-H), quinoxalinium (quinox-H), acridinium (acr-H) or phenazinium (phe-H) as the counter cation. The other nine compounds contain Zn2+ as the tetrahedral cationic node. Five of the nine Zn2+ compounds are neutral, and four are ionic. Three of the four ionic Zn2+ compounds contain an anionic tetrahalometallate inorganic moiety, [ZnX4]2−, while the inorganic component of the fourth ionic Zn2+ compound is coordinated by three halido ligands and one aqua ligand, [ZnX3(H2O)]−. Structural trends, hydrogen bonding interactions and aromatic interactions are identified. In addition, it is observed that in the case of the neutral phenazine or acridine compounds, the size of the organic molecule prevents coordination of the molecule to the metal ion.

Enyew A. Bayle – 3rd expert on this subject based on the ideXlab platform

  • Modeling the transition state structure to probe a reaction mechanism on the oxidation of quinoline by quinoline 2-oxidoreductase
    Chemistry Central Journal, 2016
    Co-Authors: Enyew A. Bayle

    Abstract:

    Background Quinoline 2-oxidoreductase (Qor) is a member of molybdenum hydroxylase which catalyzes the oxidation of quinoline (2, 3 Benzopyridine) to 1-hydro-2-oxoquinoline. Qor has biological and medicinal significances. Qor is known to metabolize drugs produced from quinoline for the treatment of malaria, arthritis, and lupus for many years. However, the mechanistic action by which Qor oxidizes quinoline has not been investigated either experimentally or theoretically. Purpose of the study The present study was intended to determine the interaction site of quinoline, predict the transition state structure, and probe a plausible mechanistic route for the oxidative hydroxylation of quinoline in the reductive half-reaction active site of Qor. Results Density functional theory calculations have been carried out in order to understand the events taking place during the oxidative hydroxylation of quinoline in the reductive half-reaction active site of Qor. The most electropositivity and the lowest percentage contribution to the HOMO are shown at C_2 of quinoline compared to the other carbon atoms. The transition state structure of quinoline bound to the active site has been confirmed by one imaginary negative frequency of −104.500/s and −1.2365899E+06 transition state energies. The Muliken atomic charges, the bond distances, and the bond order profiles were determined to characterize the transition state structure and the reaction mechanism. Conclusion The results have shown that C_2 is the preferred locus of interaction of quinoline to interact with the active site of Qor. The transition state structure of quinoline bound to the active site has been confirmed by one imaginary negative frequency. Moreover, the presence of partial negative charges on hydrogen at the transitions state suggested hydride transfer. Similarly, results obtained from total energy, iconicity and molecular orbital analyses supported a concerted reaction mechanism.

  • Modeling the transition state structure to probe a reaction mechanism on the oxidation of quinoline by quinoline 2-oxidoreductase.
    Chemistry Central Journal, 2016
    Co-Authors: Enyew A. Bayle

    Abstract:

    Quinoline 2-oxidoreductase (Qor) is a member of molybdenum hydroxylase which catalyzes the oxidation of quinoline (2, 3 Benzopyridine) to 1-hydro-2-oxoquinoline. Qor has biological and medicinal significances. Qor is known to metabolize drugs produced from quinoline for the treatment of malaria, arthritis, and lupus for many years. However, the mechanistic action by which Qor oxidizes quinoline has not been investigated either experimentally or theoretically. The present study was intended to determine the interaction site of quinoline, predict the transition state structure, and probe a plausible mechanistic route for the oxidative hydroxylation of quinoline in the reductive half-reaction active site of Qor. Density functional theory calculations have been carried out in order to understand the events taking place during the oxidative hydroxylation of quinoline in the reductive half-reaction active site of Qor. The most electropositivity and the lowest percentage contribution to the HOMO are shown at C2 of quinoline compared to the other carbon atoms. The transition state structure of quinoline bound to the active site has been confirmed by one imaginary negative frequency of −104.500/s and −1.2365899E+06 transition state energies. The Muliken atomic charges, the bond distances, and the bond order profiles were determined to characterize the transition state structure and the reaction mechanism. The results have shown that C2 is the preferred locus of interaction of quinoline to interact with the active site of Qor. The transition state structure of quinoline bound to the active site has been confirmed by one imaginary negative frequency. Moreover, the presence of partial negative charges on hydrogen at the transitions state suggested hydride transfer. Similarly, results obtained from total energy, iconicity and molecular orbital analyses supported a concerted reaction mechanism.