Structure-electrochemistry relationship for monovalent alkaline metals in non-aqueous solutions

摘要

Electrochemical methods, which deal with the interrelation of chemical and electrical properties, are interesting because of numerous advantages. Here, the electrochemical behaviour of three important single-atomic metallic monovalent ions (Li+, Na+, K+) were modelled in some organic solvents based on quantitative structure electrochemistry relationships. Because the inorganic ions have not molecular structure, only structural information of organic solvents was involved in the model. Q(2) of cross validation were 0.95, 0.88 and 0.82 in lithium, sodium and potassium models, respectively, and the R-test(2) were 0.97, 0.89 and 0.93 in lithium, sodium and potassium models, respectively. Various validation approaches were used to evaluate the proposed linear models. The results not only are useful for the prediction and estimation of the voltammetric behaviour of the studied cations but also give a way to descript the important features of the utilised organic solvents on the half wave potential of lithium, sodium and potassium.