User 37eeffe0b4

01-07-2015 17:20:44

Is there a simple function or formula of functions that would enable me to calculate the total charge of molecule at a specified pH?

User 37eeffe0b4

01-07-2015 17:20:44

Is there a simple function or formula of functions that would enable me to calculate the total charge of molecule at a specified pH?

ChemAxon a3dda216df

02-07-2015 12:13:16

Hi,

Yes, you have to use the JCChemicalTerms function:

=JCChemicalTerms(D5,"formalCharge")

Or you can calculate major microspecies at given pH and then calculate the formal charge of the molecules, see in attached file.

You may find other interesting functions, which can be used with the JCChemicalTerms function here:

https://docs.chemaxon.com/display/chemicalterms/Functions+by+Categories

Regards,

Anna

User 12562e1acd

23-01-2016 05:49:45

The solution noted looks very useful, but is there a way to specify this at a particular pH

ChemAxon a3dda216df

25-01-2016 12:28:02

Hi,

I updated and uploaded the previously attached file with charge calculation examples for microspecies. Unfortunately, calculating formal charges with pH as a parameter is not possible from Excel, only from command line application (CXCALC).

Regards,

Anna