Molecular Structure of Tris(acetylacetonate)iron Studied by Gas-Phase Electron Diffraction and DFT Calculations

Petrova, Angelika A.; Tverdova, Natalia V.; Giricheva, N. I.; Girichev, G. V.

doi:10.6060/tcct.2017603.5601

Cited by 2 publications

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“…Special attention has been given to the target iron(III) β-diketonates complexes to account for possible complications arising from their electronic structures and conformational issues. The parent Fe(acac) 3 complex was experimentally confirmed to possess a high-spin 6 A 1 ground electronic state . The applicability of the single-reference DFT methods was proven by T1 (the Euclidean norm of the vector of t1 amplitudes) and T2 diagnostic values (the largest absolute double excitation amplitude) calculated at the DLPNO-CCSD(T)/cc-p(wc)VQZ level of theory (see Section and Table S1 for the details).…”

Section: Methodsmentioning

confidence: 98%

“…The parent Fe(acac) 3 complex was experimentally confirmed to possess a highspin 6 A 1 ground electronic state. 28 The applicability of the singlereference DFT methods was proven by T1 (the Euclidean norm of the vector of t1 amplitudes) and T2 diagnostic values (the largest S1 for the details). In order to find the most stable conformers of iron(III) β-diketonates complexes, the following strategy was applied.…”

Section: Experimental Measurementsmentioning

confidence: 99%

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“In Vitro” and “In Vivo” Diagnostic Check for the Thermochemistry of Metal–Organic Compounds

et al. 2022

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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.

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Section: Methodsmentioning

confidence: 98%

Section: Experimental Measurementsmentioning

confidence: 99%