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Theoretical calculation of the pKa values of some drugs in aqueous solution

✍ Scribed by Bahram Ghalami-Choobar; Hamid Dezhampanah; Paria Nikparsa; Ali Ghiami-Shomami

Book ID
112185563
Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
877 KB
Volume
112
Category
Article
ISSN
0020-7608

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Theoretical studies of pKa'S for organic
Theoretical studies of pKa'S for organic compounds in aqueous solution
✍ Yasumasa Tanaka; Yasuhiko Shiratori; Setsuko Nakagawa πŸ“‚ Article πŸ“… 1990 πŸ› Elsevier Science 🌐 English βš– 458 KB

p& differences between formic acid and acetic acid and between methanol and methanethiol were calculated as a sum of the acidity difference in the gas phase and the solvation free-energy difference. The ab initio molecular-orbital method with MP3/6-31+ G\* and/or MP4/6-3 1 + +G\*\* basis sets and th