<abstract xmlns="http://www.w3.org/1999/xhtml">

Atomic partial charges cannot be physically measured but they play a significant role in many chemical theories and theoretical models. Therefore, they are, evaluated from experimentally acquired properties or calculated by quantum chemistry computational methods. This study is focused on determining chemical accuracy of various theoretical methods of computing atomic partial charges based on quantum chemistry. Values of gas-phase atomic partial charges were acquired by Mulliken (MUL) population analysis, natural bond analysis (NBO), Merz-Singh-Kollman (MSK) scheme, and atomic polar tensor (APT) charges computed considering Density Functional Theory and <italic>ab initio</italic> Møller-Plesset up to the second order levels. Correlations between the calculated values were determined by principal component analysis (PCA) and further confirmed by linear regression. The best agreement between experimentally evaluated atomic partial charges and theoretical values was obtained with the MSK scheme.
</abstract>

Atomic partial charge model in chemistry: chemical accuracy of theoretical approaches for diatomic molecules

<abstract xmlns="http://www.w3.org/1999/xhtml">

Reaction Gibbs free energies for electron abstraction from phenol and its 74 derivatives were calculated using the composite <italic>ab-initio</italic> approach (G4) in combination with the implicit solvation model. Resulting values were correlated with 38 oxidation potentials obtained from cyclic voltammetry measurements. Substitution effect and the role of substituents in <italic>ortho</italic>-, <italic>meta</italic>-, and <italic>para</italic>-position were also quantified by Hammett constants. The evaluated linear dependences can be used to reliably estimate electrochemical potentials of substituted phenols solvated in water.
</abstract>

Substitution effect of phenol derivatives on electrochemical oxidation potentials: Correlation of theoretical reaction Gibbs free energies

<abstract xmlns="http://www.w3.org/1999/xhtml">

Wheat varieties (IS Danubius and MS Luneta) bred in Slovakia were assessed for their bakery potential. It was found that flour produced from IS Danubius was characterised by significantly higher level of wet and dry gluten content (30.91 and 20.53 %, respectively) and exhibited higher gluten swelling capacity (29.3 %) in comparison to commercial wheat flour that is usually available in Slovak markets. Solvent retention capacity (solvation in specific solvents) of the tested flours was also determined. The measurements showed that these parameters significantly differ from those determined for commercially available flour, whereas the flour produced from IS Danubius wheat variety had the highest lactic acid retention capacity (124.15 %). Correlation analysis indicated strong positive correlations between solvent retention capacity values and gluten characteristics. Furthermore, it was found that baked rolls prepared from IS Danubius flour showed significantly higher loaf volume compared to commercial wheat flour. This study proves lactic acid retention capacity and sucrose retention capacity as parameters enabling the prediction of gluten network quality in dough and of qualitative parameters of baked goods. From the sensory evaluation resulted that the highest score for overall acceptance was observed in IS Danubius baked rolls, which significantly differs from both MS Luneta and commercial wheat flour.
</abstract>

Solvent retention capacity as a useful tool for quality evaluation of flours produced from Slovak bred wheat varieties

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Acta Chimica Slovaca

Volume 17 (2024): Issue 1 (January 2024)

Atomic partial charge model in chemistry: chemical accuracy of theoretical approaches for diatomic molecules

Substitution effect of phenol derivatives on electrochemical oxidation potentials: Correlation of theoretical reaction Gibbs free energies

Solvent retention capacity as a useful tool for quality evaluation of flours produced from Slovak bred wheat varieties

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