"In Vitro" and "In Vivo" Diagnostic Check for the Thermochemistry of Metal-Organic Compounds.

Volatile metal β-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-β-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) β-diketonates. This data set has provided the basis for "in vivo" structure-property-based diagnostics to evaluate the robustness of the thermochemical data for β-diketonate tris-complexes with metals other than iron.