Subject: Phenolic Acidity

From: "Jason Lye" <[email-masked]>
Date: Fri, 23 May 1997 18:57:16 -0400

Dear All,

Thank you to Artem Masunov, Wolfgang Sauer, and Yong Haung who replied to my
question about how to estimate the acidity of photoexcited phenolic compounds
using CAChe MOPAC.  The answer was simple enough for me to slap my forehead and
say "Of course!"

It was suggested that I calculate the SCF energy of the phenate and phenol
using AM1 or PM3 and then calculate the heat of ionization from the equation
PhOH -> PhO(-) + H(+)
where the heat of formation of H(+) is 365.67 kcal/mol.

COSMO can be used if the solution acidity is required.

Now, could someone please let me know how the heat of formation of the proton
was obtained?

Thanks once again for your help.

Jason

-- 

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Jason Lye,                       |    
Dye Synthesis Research Group,    |    
College Of Textiles,  Box 8301,  |            "Lifes' cheap, but
North Carolina State University, |       the accessories will kill you!"
Raleigh, N.C. 27695 - 8301       |                   
                                 |      
      Ph:   (919) 515-6615       |                     
      [email-masked]           |         
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