Calculation of donor numbers: Computational estimates for the Lewis basicity of solvents

Donor numbers are important reference values for classifying the Lewis basicity of solvents. We present a conceptual density functional theory (DFT) formalism for the calculation of Donor numbers in order to overcome experimental challenges. Our results reveal a high degree of agreement with the exp...

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Bibliographic Details
Published in:Journal of molecular liquids 2021-01, Vol.322, p.114506, Article 114506
Main Authors: Miranda-Quintana, Ramón Alain, Smiatek, Jens
Format: Article
Language:English
Subjects:
Chemical hardness
Density functional theory
Donor number
Electronegativity
Lewis basicity
Perturbations
Solvation
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Summary:Donor numbers are important reference values for classifying the Lewis basicity of solvents. We present a conceptual density functional theory (DFT) formalism for the calculation of Donor numbers in order to overcome experimental challenges. Our results reveal a high degree of agreement with the experimental values for distinct protic and aprotic solvents. With the help of simplified chemical reactions, we examine various levels of approximations and the outcomes reveal that even the simplest approaches provide reasonable results. The proposed theoretical framework allows us to replace time-consuming and challenging experiments and highlights the importance of local molecular interactions. •For the first time: calculation of Donor numbers instead of experimental measurements•Straightforward first principles calculation method in combination with novel theoretical approach for solvation•Our method highlights the importance of short-range interactions for the calculation of solvation enthalpies.•The calculated values are in very good agreement with previous experimental outcomes.•The method highlights the importance of polarization effects, specfically in combination with continuum solvation approaches.
ISSN:0167-7322
1873-3166
DOI:10.1016/j.molliq.2020.114506