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Topic: Accurate pKa calculations  (Read 2016 times)

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Offline phth

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Accurate pKa calculations
« on: April 10, 2016, 09:59:39 PM »
Does anyone use DFT programs such as Gaussian... to calculate accurate pKa's?  Is it more trouble than it's worth?  I am speaking about calculations better than what Chem3D can do with mm2.

Offline wildfyr

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Re: Accurate pKa calculations
« Reply #1 on: April 11, 2016, 05:50:45 PM »
I would be interested in hearing how people computationally generate pkas too. Though the computational stuff is all gas phase which isnt too relevant to a bench chemist

Offline TheUnassuming

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Re: Accurate pKa calculations
« Reply #2 on: April 11, 2016, 06:36:34 PM »
I've never had need to get more accurate than chem3D or scifinder can provide.  What are you hoping to do? 
I think there was a paper a few years back that looked at the various predicting software and compared them to experimentally determined pka's.  Might be worth digging up if you are really needing accuracy.
When in doubt, avoid the Stille coupling.

Offline phth

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Re: Accurate pKa calculations
« Reply #3 on: April 12, 2016, 12:51:54 AM »
Thanks, the Unassuming.  The chemicals I'm interested in have not been reported yet.

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