Theoretical determination of the standard enthalpies of formation of alkyl radicals using the concept of a complete set of homodesmotic reactions

Akhmetshina, Ekaterina S.; Khursan, Sergey L.

doi:10.1016/j.jmgm.2023.108615

Journal of Molecular Graphics and Modelling

2023

DOI: 10.1016/j.jmgm.2023.108615

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Theoretical determination of the standard enthalpies of formation of alkyl radicals using the concept of a complete set of homodesmotic reactions

Ekaterina S. Akhmetshina,

Sergey L. Khursan

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2024

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Efficient Reaction‐Based Approaches for Gas‐Phase Enthalpy of Formation Prediction and their Application to Large (C₃₂) Polycyclic Aromatic Hydrocarbons

Nosach,

Rozov,

Otlyotov

et al. 2024

Advcd Theory and Sims

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In this work, an efficient and generally applicable scheme for the automatic generation of the minimal set of independent model reactions to be used for the calculation of enthalpies of formation is presented. A post‐processing procedure targeting the selection of the most suitable model reactions by assigning them larger weights is suggested. The developed computational protocol exploiting high‐level ab initio calculations and accurate reference enthalpies of formation retrieved from the Active Thermochemical Tables reproduces with chemical accuracy well‐established enthalpies of formation of 15 relatively small (C10–C24) polycyclic aromatic hydrocarbons (PAHs). A promising alternative single‐reaction strategy encompassing all reference species is outlined. Both methods are then applied to predict for the set of 43 larger (C32) PAHs, and revealed significant deviation (Mean Unsigned Error, MUE = 23.2 kJ mol−1) compared to the earlier theoretical results obtained from B3LYP calculations with subsequent group‐based empirical corrections. In the absence of the experimental data, these evaluations of are expected to be more realistic as the approach employed in this work demonstrated better performance on the benchmarking set of 15 smaller PAHs with the MUE of 1.3–1.5 versus 6.2 kJ mol−1.

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Efficient Reaction‐Based Approaches for Gas‐Phase Enthalpy of Formation Prediction and their Application to Large (C₃₂) Polycyclic Aromatic Hydrocarbons

Nosach,

Rozov,

Otlyotov

et al. 2024

Advcd Theory and Sims

View full text Add to dashboard Cite

show abstract

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Theoretical determination of the standard enthalpies of formation of alkyl radicals using the concept of a complete set of homodesmotic reactions

Cited by 1 publication

References 66 publications

Efficient Reaction‐Based Approaches for Gas‐Phase Enthalpy of Formation Prediction and their Application to Large (C₃₂) Polycyclic Aromatic Hydrocarbons

Efficient Reaction‐Based Approaches for Gas‐Phase Enthalpy of Formation Prediction and their Application to Large (C₃₂) Polycyclic Aromatic Hydrocarbons

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Theoretical determination of the standard enthalpies of formation of alkyl radicals using the concept of a complete set of homodesmotic reactions

Cited by 1 publication

References 66 publications

Efficient Reaction‐Based Approaches for Gas‐Phase Enthalpy of Formation Prediction and their Application to Large (C32) Polycyclic Aromatic Hydrocarbons

Efficient Reaction‐Based Approaches for Gas‐Phase Enthalpy of Formation Prediction and their Application to Large (C32) Polycyclic Aromatic Hydrocarbons

Contact Info

Product

Resources

About

Efficient Reaction‐Based Approaches for Gas‐Phase Enthalpy of Formation Prediction and their Application to Large (C₃₂) Polycyclic Aromatic Hydrocarbons

Efficient Reaction‐Based Approaches for Gas‐Phase Enthalpy of Formation Prediction and their Application to Large (C₃₂) Polycyclic Aromatic Hydrocarbons