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Understanding pKa Calculations: Default vs. Non-default Red & Blue Coloring Schemas

This guide explores the pKa calculations of ammonia's neutral, protonated, and deprotonated forms using both the default and non-default red & blue coloring schemas. It explains how the default schema assigns colors based on the neutral reference state, with blue for acid dissociation constants between neutral bases and their conjugated acids, and red for neutral acids and their conjugated bases. The non-default schema adapts color assignments to the specific submitted molecule and its ionic forms. Learn the significance of these distinctions in acid-base chemistry.

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Understanding pKa Calculations: Default vs. Non-default Red & Blue Coloring Schemas

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  1. :AH :A- :AH [HAH]+ :A- The defaultred & blue coloring schema related with the next ionization steps. pKa1 -H+ [HAH]+ :AH +H+ pKa2 -H+ +H+ The defaultred & blue coloring schema does not depend on which ionic form of a molecule is submitted to the pKa calculation. The next three species have the same pKa value and the same color. Calculated pKa of the neutral, protonated and the deprotonated forms of ammonia according to the default red&blue coloring schema

  2. The non-defaultred & blue coloring schema depends on the submitted molecule Color-schema of the neutral form :AH is the same than the default one. pKa1 pKa2 -H+ :AH -H+ [HAH]+ :A- +H+ +H+ Color-schema of ions is different from the default one. pKa1 pKa2 -H+ [HAH]+ :AH :A- +H+ pKa1 pKa2 +H+ :A- +H+ :AH [HAH]+ -H+ -H+ Calculated pKa of the neutral, protonated and the deprotonated forms of ammonia according to the non-defaultred&blue coloring schema

  3. The defaultR&B schema always refers to the neutral reference state of the submitted molecule. Blue color assigned to the acid dissociation constant between the neutral base and its conjugated acid. Red color assigned to the acid dissociation constant between the neutral acid and its conjugated base. The non-defaultR&B schema refers exactly to the submitted molecule. Blue color assigned to the acid dissociation constant between the submitted base and its conjugated acid. Red color assigned to the acid dissociation constant between the submitted acid and its conjugated base. Differences between the default and the non-defaultred & blue coloring schema

  4. Setting of the default and the non-default coloring schema on the pKa options panel Default setting Non-default setting

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