Chemistry
8 years ago

New method predicts acidity of compounds, revolutionizing extractant design.

Journal of Computational Chemistry
p<i>K</i> a prediction for acidic phosphorus-containing compounds using multiple linear regression with computational descriptors
Donghai Yu, Ruo‐Bing Du, Ji‐Chang Xiao

Paper Summary

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A study predicted the acidity of phosphorus-containing compounds using a mathematical model based on their structure. By analyzing 96 molecules, researchers found a strong relationship between the structure of the molecules and their acidity levels. The model accurately predicted the acidity of new compounds, which is important for designing better chemicals in the future.