to estimate the value of micro constant

Marvin 5.6.0.2

Hi,

 I estimate with Calculator plugin  values of Acid Dissociation Constant  Ka. It is macro acid constants.

How I can to estimate the value of micro constant for my of micro species (small letters "k")?

AlexandrI

Hi,

pls. follow these steps:

In the "Marvin GUI"  ==> Tools ==>  protonation ==> pKa==> on the pKa option panel  ==>Mode option ==> select the "micro" mode.

Jozsi

Hi, Jozsi !

Most likely, I incorrectly named the quantities that interest me ...
 

I ask you to explain to me again like this:
 

1. Open the manual section "pKa Calculation".

2. Select the section "6. Ionization Steps of the AH3 Molecule".

3. We look at the formula of "k1 k2 =...; =...; ... k12 =..."
  

 I want to have the numerical values ​​of k1 - k12 for my tribasicpolyphenols, but not red and blue numbers pKa .... How do I get them?

 

AlexandrI

Hi,

First of alI I suppose you can use Marvin.

Secondly draw the microspecies separately into the canvas of the Marvin

Thirdly follow my answer given here above : Wed Oct 19, 2011 9:50 am 

Jozsi