Acid/base ionization

ADMET Predictor Constitutional, functional group counts, topological, E-state, Moriguchi descriptors, Meylan flags, molecular patterns, electronic properties, 3D descriptors, hydrogen bonding, acid-base ionization, empirical estimates of quantum descriptors 297... 

The charge properties of amino acids are very important in determining the reactivity of certain amino acid side chains and in the properties they confer on proteins. The charge properties of amino acids in aqueous solution may best be considered under the general treatment of acid-base ionization theory. We find this treatment useful at other points in the text as well. 

All spectroscopic lines have a natural line width, and this can be of great use to the kineticist. This natural line width is determined by the lifetime of the excited state of the molecule. If this is short the line width is broad, while longer lifetimes give more sharply defined lines. If reaction occurs, this can alter the lifetime of the excited state and so change the natural line width of the transition. A detailed spectroscopic analysis gives relations between the width of the line, the lifetime of the reacting species and the rate constant for the reaction. This has proved a very important tool, especially for reactions in solution such as proton transfers and acid/base ionization processes. 

Kim SK, Lee W, Herschbach DR (1996) Cluster beam chemistry Hydration of nucleic acid bases ionization potentials of hydrated adenine and thymine. Journal of Physical Chemistry 100 7933-7937. 

Knowledge of acid-base ionization properties is essential to an understanding of solubility properties, partitioning, complexation, chemical stability, and drug absorption. The ionized molecule exhibits markedly different properties from the corresponding un-ionized form. 

Kiefer and Hynes [56] have developed a quadratic FER for acid-base ionization PT reactions (Eq. (19.14)) in a polar environment in the proton adiabatic regime, in which the proton is treated quantum mechanically but does not tunnel. 

Our discussion of acid-base ionization and salt hydrolysis in Chapter 15 was limited to solutions containing a single solute, hi this section we will consider the acid-base properties of a solution with two dissolved solutes that contain the same ion (cation or anion), called the common ion. 

The Relationship Between Conjugate Acid-Base Ionization Constants 553... 

B. Pullman (1) In these days a proposal for the mechanism of acid-base ionization must be quantitative in order to be significant. Authors who relate the ionization constants of carboxylic acids. O... 

---