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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.
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.