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• W3105809300 endingPage "17095" @default.
• W3105809300 startingPage "17084" @default.
• W3105809300 abstract "A domain-based local-pair natural-orbital coupled-cluster approach with single, double, and improved linear-scaling perturbative triple correction via an iterative algorithm, DLPNO–CCSD(T1), was applied within the framework of the Feller–Peterson–Dixon approach to derive gas-phase heats of formation of scandium and yttrium trihalides and their dimers via a set of homolytic and heterolytic dissociation reactions. All predicted heats of formation moderately depend on the reaction type with the most and least negative values obtained for homolytic and heterolytic dissociation, respectively. The basis set size dependence, as well as the influence of static correlation effects not covered by the standard (DLPNO−)CCSD(T) approach, suggests that exploitation of the heterolytic dissociation reactions with the formation of M3+ and X– ions leads to the most robust heats of formation. The gas-phase formation enthalpies ΔHf°(0 K)/ΔHf°(298.15 K) and absolute entropies S°(298.15 K) were obtained for the first time for the Sc2F6, Sc2Br6, and Sc2I6 species. For ScBr3, ScI3, Sc2Cl6, and Y2Cl6, we suggest a reexamination of the experimental heats of formation available in the literature. For other compounds, the predicted values were found to be in good agreement with the experimental estimates. Extracted MX3 (M = Sc, Y; X = F, Cl, Br, and I) 0 K atomization enthalpies indicate weaker bonding when moving from fluorine to iodine and from yttrium to scandium. Likewise, the stability of yttrium trihalide dimers degrades when going from fluorine to iodine. Respective scandium trihalide dimers are less stable, with 0 K dimer dissociation energy decreasing in the row fluorine – chlorine – bromine ≈ iodine. Correlation of the (n – 1)s2p6 electrons on bromine and iodine, inclusion of zero-point energy, relativistic effects, and the effective-core-potential correction as well as amelioration of the DLPNO localization inaccuracy are shown to be of similar magnitude, which is critical if accurate heats of formation are a goal." @default.
• W3105809300 created "2020-11-23" @default.
• W3105809300 creator A5029590626 @default.
• W3105809300 creator A5053222658 @default.
• W3105809300 creator A5062947499 @default.
• W3105809300 creator A5079426621 @default.
• W3105809300 date "2020-11-19" @default.
• W3105809300 modified "2023-10-17" @default.
• W3105809300 title "Gas-Phase Thermochemistry of MX₃ and M₂X₆ (M = Sc, Y; X = F, Cl, Br, I) from a Composite Reaction-Based Approach: Homolytic versus Heterolytic Cleavage" @default.
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