Structural Feature Based Computational Approach Of Toxicity Prediction

Structural Feature Based Computational Approach Of Toxicity Prediction

Ionic Liquids toxicity: Effect of Anions and Cations

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Ionic liquids(IL's) toxicity database is very important now a days due to its diversified application. An economic IL's toxicity prediction method support in enlarging the toxic IL's database and a tool of a safe and sustainable environment.There is no DFT based IL's toxicity prediction method so far. The contents of the book present a novel investigation using the density functional theory (DFT) in predicting the toxicity of ionic liquids. Seventeen DFT based reactivity descriptors were investigated and detailed out in chapter 2.Electrophilic indices ( ),the energy of highest occupied (EHOMO)...