Thermochemistry of Substituted Benzamides and Substituted Benzoic Acids: Like Tree, Like Fruit?

Verevkin, Sergey P.; Emel′yanenko, Vladimir N.; Zaitsau, Dzmitry H.

doi:10.1002/cphc.201701132

Cited by 20 publications

(6 citation statements)

References 36 publications

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“…For diphenyl ether, our calculations are in agreement with the results of Lukyanova et al, while the value reported by Emel’yanenko et al is about 4 kJ·mol –1 lower and slightly outside of the uncertainty bounds. A similar deviation (3.2 to 5.7 kJ·mol –1 ) is observed for nitrobenzamides studied in the same laboratory, although the experimental uncertainties in that case are higher.…”

Section: Results and Discussionsupporting

confidence: 79%

Efficient Estimation of Formation Enthalpies for Closed-Shell Organic Compounds with Local Coupled-Cluster Methods

Paulechka

Kazakov

2018

J. Chem. Theory Comput.

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Efficient estimation of the enthalpies of formation for closed-shell organic compounds via atom-equivalent-type computational schemes and with the use of different local coupled-cluster with single, double, and perturbative triple excitation (CCSD(T)) approximations was investigated. Detailed analysis of established sources of uncertainty, inclusive of contributions beyond frozen-core CCSD(T) and errors due to local CCSD(T) approximations and zero-point energy anharmonicity, suggests the lower limit of about 2 kJ·mol–1 for the expanded uncertainty of the proposed estimation framework. Among the tested computational schemes, the best-performing cases demonstrate expanded uncertainty of about 2.5 kJ·mol–1, based on the analysis against 44 critically evaluated experimental values. Computational efficiency, accuracy commensurable with that of a typical experiment, and absence of the need for auxiliary reactions and additional experimental data offer unprecedented advantages for practical use, such as prompt validation of existing measurements and estimation of missing values, as well as resolution of experimental conflicts. The utility of the proposed methodology was demonstrated using a representative sample of the most recent experimental measurements.

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Section: Results and Discussionsupporting

confidence: 79%

Efficient Estimation of Formation Enthalpies for Closed-Shell Organic Compounds with Local Coupled-Cluster Methods

Paulechka

Kazakov

2018

J. Chem. Theory Comput.

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“…For example, the structureproperty analysis of thermodynamic properties in chemical families of R-substituted benzamides and R-substituted benzoic acids has revealed simple linear behaviour. 70 These linear correlations are useful to establish an internal consistency of experimental results available for each chemical series. The linear correlations were also observed for thermochemical properties of organometallic compounds.…”

Section: 1mentioning

confidence: 99%

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

Zherikova

Verevkin

2020

RSC Adv.

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“…The general linear relationships of thermochemical and thermodynamic properties (for example, gas-phase enthalpies of formation or enthalpies of vaporization) between chemical families are well known for organic compounds. For example, analysis of the "structure-property" relationship in the chemical families of R-substituted benzamides and R-substituted benzoic acids revealed a simple linear behavior [74]. These linear correlations are useful in establishing the internal consistency of the experimental results available for each chemical series.…”

Section: Structure-property Relationships In Metal(iii) Acetylacetona...mentioning

confidence: 99%

Breaking through the Thermodynamics “Wilds” of Metal–Organic Chemical Vapor Deposition Precursors: Metal tris-Acetylacetonates

Makarenko,

Trubin,

Zherikova

2023

Coatings

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Metal acetylacetonates belong to the β-diketonate family and are considered as classics among precursors for metal–organic chemical vapor deposition (MOCVD). The success of film preparation is crucially dependent on the volatilization thermodynamics of the precursors used. Data on the volatilization thermodynamics of metal acetylacetonates are in huge disarray. We amassed and analyzed experimental data on the vapor pressures and on the enthalpies and entropies of fusion, vaporization, and sublimation of acetylacetonate tris-complexes of metals(III) (Al, Sc, Cr, Mn, Fe, Co, Ru, Rh, In, and Ir) available in the literary sources. In addition, saturated vapor pressures over crystalline Al(III), Cr(III), and In(III) acetylacetonates and corresponding thermodynamic sublimation properties were determined. New findings enabled us to arbitrate the conflict among literature data. The enthalpies and entropies of sublimation, vaporization, and fusion were adjusted to the reference temperature for a correct comparison using the empirically estimated differences in heat capacities. The heat capacity of the crystalline phase was shown to depend weakly on the metal atom. As a result, a reliable set of enthalpies and entropies of the mentioned processes of fundamental importance was derived for ten metal complexes. Relationships between volatility and structure were established depending on the central metal. The suggested algorithm can be fairly easily transferred to the acetylacetonate or other β-diketonate isoligand complexes with metals of different valence.

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Thermochemistry of Substituted Benzamides and Substituted Benzoic Acids: Like Tree, Like Fruit?

Cited by 20 publications

References 36 publications

Efficient Estimation of Formation Enthalpies for Closed-Shell Organic Compounds with Local Coupled-Cluster Methods

Efficient Estimation of Formation Enthalpies for Closed-Shell Organic Compounds with Local Coupled-Cluster Methods

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

Breaking through the Thermodynamics “Wilds” of Metal–Organic Chemical Vapor Deposition Precursors: Metal tris-Acetylacetonates

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