| Title: | 'In Vitro' and 'In Vivo' Diagnostic Check for the Thermochemistry of Metal-Organic Compounds |
| Author(s): | Otlyotov AA; Minenkov Y; Zaitsau DH; Zherikova KV; Verevkin SP; |
| Address: | "N. N. Semenov Federal Research Center for Chemical Physics RAS, Moscow 119991, Russian Federation. Joint Institute for High Temperatures, Russian Academy of Sciences, Moscow 125412, Russian Federation. Department of Physical Chemistry and Faculty of Interdisciplinary Research, Competence Centre CALOR, University of Rostock, 18059 Rostock, Germany. Nikolaev Institute of Inorganic Chemistry of Siberian Branch of Russian Academy of Sciences, Novosibirsk 630090, Russian Federation. Department of Physical Chemistry, Kazan Federal University, Kazan 420008, Russian Federation" |
| DOI: | 10.1021/acs.inorgchem.2c00959 |
| ISSN/ISBN: | 1520-510X (Electronic) 0020-1669 (Linking) |
| Abstract: | "Volatile metal beta-diketonates are of interest from both practical and theoretical perspectives (manufacturing of film materials, catalysis, and the nature of metal-ligand bonding). Knowledge of their reliable thermochemical properties is essential for effective applications. However, there is an unacceptable scattering of the available data on the enthalpies of formation. In this work, we proposed 'in vitro' and 'in vivo' diagnostic tools to verify the available enthalpies of formation in both the crystalline and gaseous states for metal tris-beta-diketonates. The 'in vitro' procedure involved high-level quantum-chemical calculations and was applied to define a consistent data set on the enthalpies of formation for iron(III) beta-diketonates. This data set has provided the basis for 'in vivo' structure-property-based diagnostics to evaluate the robustness of the thermochemical data for beta-diketonate tris-complexes with metals other than iron" |
| Keywords: | *Ferric Compounds Iron Ligands *Metals Organic Chemicals Thermodynamics; |
| Notes: | "MedlineOtlyotov, Arseniy A Minenkov, Yury Zaitsau, Dzmitry H Zherikova, Kseniya V Verevkin, Sergey P eng 2022/07/08 Inorg Chem. 2022 Jul 18; 61(28):10743-10755. doi: 10.1021/acs.inorgchem.2c00959. Epub 2022 Jul 7" |
