Error or exemption to the rule? Development of a diagnostic check for thermochemistry of metal–organic compounds

Volatile metal β-diketonates are well-known precursors used in Metal–Organic Chemical Vapour Deposition (MOCVD) for manufacturing film materials. Knowledge of vapour pressures and sublimation/vaporization thermodynamics of the MOCVD precursors is indispensable for optimization of deposition. However, the spread of available data could be unacceptably large for the same precursor for several reasons related to its chemical nature or incorrectly configured conditions of tensimetric investigation. In this work, we have developed an algorithm for a general diagnostic check, based on principles of group-additivity, for thermochemistry on solid–gas, liquid–gas, and solid–liquid phase transitions of metal–organic compounds and applied it to tris(beta-diketonato)iron complexes. The diagnostic tool helps to localize general “healthy” thermochemical interconnected data, and, subsequently, isolate molecules with definitely “ill” properties from the data pool. This diagnostic tool could be expanded and adapted for β-diketonate complexes with metals other than iron.