Artykuły (CNMiF)

Stały URI dla kolekcjihttp://hdl.handle.net/11652/139

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  • Pozycja
    Intermolecular interactions for two chosen anthracene derivatives
    (Wydawnictwo Politechniki Łódzkiej, 2021) Kania, Sylwester; Kuliński, Janusz; Kościelniak-Mucha, Barbara; Słoma, Piotr; Wojciechowski, Krzysztof
    The nature of intermolecular interactions for anthrone and anthraquinone differs due to the symmetry of substitution of the central benzene ring, i.e. anthrone substituted with only one keto group and anthraquinone substituted with two keto groups. In order to interpret the interactions among the molecules, the interaction energies between molecules in crystals were calculated using DFT B3LYP calculations. The results reveal the consistency between calculated “lattice energies” and theirs terms and thermodynamical properties as density, boiling point and melting point of examined compounds.
  • Pozycja
    Electrical and thermal properties of anthrone
    (Wydawnictwo Politechniki Łódzkiej, 2020) Kania, Sylwester; Kuliński, Janusz; Sikorski, Dominik
    Quantum-chemical density functional theorem (DFT) calculations indicate that the value of the reorganization energy indicates the possibility of efficient hole capture by the anthrone molecule during transport process of charge carriers. Differential scanning calorimetry (DSC) studies indicate the temperature stability of anthrone molecules above the melting point up to 164°C. The glass transition is determined at 153.7 °C and melting point at 157.05 °C.
  • Pozycja
    Polarization of organic aromatic molecule in anionic and cationic state
    (Lodz University of Technology Press, 2019) Kania, Sylwester; Kościelniak-Mucha, Barbara; Kuliński, Janusz; Słoma, Piotr; Wojciechowski, Krzysztof
    The modification of electron states and the change in the geometry of the structure of molecule during hopping transport of charge carriers depends on the symmetry of the molecule. During electric transport the molecule reversibly transforms from neutral state to cation when hole conductivity occurs or to anion when electron conductivity occurs. The energies of orbitals HOMO and HOMO1 of anthrone and anthrachinone are always negative, what allows for holes transport. Positive energies of LUMO and LUMO+1 orbitals of anion of anthrone and anthraquinone in structure of anion or neutral molecule make electron transport difficult.
  • Pozycja
    The origin of the interaction responsible for the difference of hole mobility of thwo derivatives of anthracene
    (Wydawnictwo Politechniki Łódzkiej, 2018) Kania, Sylwester; Kuliński, Janusz; Sikorski, Dominik
    Hole mobility of the layers built from two anthracene derivatives differing in the substitution of the central benzene ring, i.e. anthrone substituted with only one keto group and anthraquinone substituted with two keto groups differs by one order of magnitude despite the fact that both have almost identical crystal structure. We ascribe this difference to existence of an additional intermolecular interaction arising in the layer of anthrone.
  • Pozycja
    The effect of symmetry of a molecule electronic density on the dipole moment of unit cell and hole conductivity of thin polycrystalline films of anthrone and anthraquinone.
    (Wydawnictwo Politechniki Łódzkiej, 2016) Kania, Sylwester; Kościelniak-Mucha, Barbara; Kuliński, Janusz; Słoma, Piotr; Wojciechowski, Krzysztof
    The electronic structure of anthrone and anthraquinone molecules in the gas state and in the simulated crystal unit cell were calculated with time dependent-density functional theory (TD-DFT) method. The values of dipole moment of single molecule and of single crystal unit cell were also determined with TD-DFT method. The results of TD-DFT were compared with known crystal structures of both compounds [1,2]. For both molecules it was observed improvement of matching the length of corresponding bonds when calculated for the unit cell. Unexpectedly high value of dipole moment was calculated for the single unit cell of anthrone. This fact can be responsible for the nano-dimension properties of anthrone as the carriers mobility or high boiling point.