✦ LIBER ✦

Theoretical studies of pKa'S for organic compounds in aqueous solution

✍ Scribed by Yasumasa Tanaka; Yasuhiko Shiratori; Setsuko Nakagawa

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 458 KB
Volume: 169
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)85640-x

No coin nor oath required. For personal study only.

✦ Synopsis

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 the molecular-dynamics free-energy perturbation technique were applied to the studies of the acidity and the solvation, respectively. The estimated value for formic acid and acetic acid was in good agreement with the experimental value within a few pK, units, but that for methanol and methanethiol was different from the experimental value by 4-6 PK. units.

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