Journal
JOURNAL OF MOLECULAR LIQUIDS
Volume 322, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molliq.2020.114506
Keywords
Lewis basicity; Donor number; Solvation; Density functional theory; Electronegativity; Chemical hardness; Perturbations
Funding
- University of Florida
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Donor numbers are crucial for classifying Lewis basicity of solvents. A theoretical framework has been proposed for their calculation, which shows high agreement with experimental values and highlights the importance of local molecular interactions. Simplified chemical reactions were used to examine different levels of approximations, with even the simplest approaches providing reasonable results.
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. (C) 2020 Elsevier B.V. All rights reserved.
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