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 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.