Inorganic Chemistry

Computational Approaches for the Prediction of pKa Values by George C. Shields,Paul G. Seybold PDF

By George C. Shields,Paul G. Seybold

ISBN-10: 1138199915

ISBN-13: 9781138199910

ISBN-10: 1466508787

ISBN-13: 9781466508781

The pKa of a compound describes its acidity or basicity and, as a result, is one among its most vital homes. Its price determines what kind of the compound—positive ion, unfavourable ion, or impartial species—will be current lower than varied conditions. this is often the most important to the motion and detection of the compound as a drug, pollutant, or different energetic chemical agent. in lots of instances it really is fascinating to foretell pKa values ahead of synthesizing a compound, and adequate is referred to now in regards to the salient gains that impact a molecule’s acidity to make those predictions.

Computational ways for the Prediction of pKa Values describes the insights which were received at the intrinsic and extrinsic beneficial properties that impact a molecule’s acidity and discusses the computational equipment built to estimate acidity from a compound’s molecular constitution. The authors study the strengths and weaknesses of the theoretical strategies and exhibit how they've been used to acquire information regarding the acidities of other periods of chemical compounds.

The e-book offers theoretical equipment for either normal and extra particular purposes, masking tools for varied acids in aqueous solutions—including oxyacids and similar compounds, nitrogen acids, inorganic acids, and excited-state acids—as good as acids in nonaqueous solvents. It additionally considers temperature results, isotope results, and different very important components that impact pKa. This e-book offers a source for predicting pKa values and realizing the bases for those determinations, which are invaluable in designing larger chemical compounds for destiny uses.

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Computational Approaches for the Prediction of pKa Values (QSAR in Environmental and Health Sciences) by George C. Shields,Paul G. Seybold


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