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Topic: Accurate pKa calculations  (Read 3466 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.
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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
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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.
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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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