Thermochemical data (like delta G, H or S) calculated by PM3 or any higher degree levels
I don't think that there are any parameter for calculating this case.
Based on what you concluded this answer? I searched on SciFinder and I have the same idea, but I need more information, ... , do you work on this subject?
Yes, there are thermochemical parametere at PM3 level to calculate humic acid or fulvic acid contents of hums. Also ....
Please refere the follwing research article;
Solution thermochemistry of humic substances--I. Acid-base equilibria of humic acid
Perdue, E. M.
Geochimica et Cosmochimica Acta, vol. 42, Issue 9, pp.1351-1358
The technique of titration calorimetry has been used to characterize the acidic functional groups of humic acid. Both the concentrations of acidic functional groups and the thermodynamic parameters ( pK a , H a , etc.) for ionization of these functional groups were determined. The calculated values confirm the generally accepted opinion that humic acid contains both carboxyl and phenolic hydroxyl groups. Furthermore, at least one-third of the phenolic hydroxyl groups are not ortho to carboxyl groups and thus cannot participate in chelation of metal ions via salicylate-like complexing sites. The nature of the remaining two-thirds of the phenolic hydroxyl groups is still unknown.
Please can you send me the articles to my email at [email protected]
To Riazuddin Ahmed, there is a great difference between modeling from fitting that experiment data by a model and using computational theory to predict results, this article is not PM3 and relates best to the first type of modeling
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