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Calculating Charge at a specified pH
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Shaharyar

Joined: 01 Jul 2015
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Link to postPosted: Wed Jul 01, 2015 6:20 pmPost subject: Calculating Charge at a specified pH Reply with quote

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

Anna
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Joined: 27 Feb 2012
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Link to postPosted: Thu Jul 02, 2015 1:13 pmPost subject: Reply with quote

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




 Filename: Microspecies_FormalCharge.xlsx    Filesize: 33.2 KB    Downloaded: 103 Time(s)
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James

Joined: 08 Feb 2013
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Link to postPosted: Sat Jan 23, 2016 6:49 amPost subject: Formal Charge for entire molecule at fixed pH Reply with quote

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

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

Anna
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Link to postPosted: Mon Jan 25, 2016 1:28 pmPost subject: Reply with quote

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




 Filename: Microspecies_FormalCharge_25012016.xlsx    Filesize: 33.92 KB    Downloaded: 131 Time(s)
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