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The structure of potassium hydrogentartrate: A combined X-ray, semiempirical, and ab initio study

✍ Scribed by Thomas M. Klapötke; Peter S. White

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
159 KB
Volume
9
Category
Article
ISSN
1042-7163

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✦ Synopsis

Single crystals of potassium hydrogentartrate, (2R,2R)-KO 2 C(CHOH) 2 CO 2 H, were taken from a three-year-old wine bottle. The structure was determined by low-temperature single-crystal X-ray diffraction analysis using a Siemens SMART diffractometer. (2R,2R)-KO 2 C(CHOH) 2 CO 2 H crystallizes in the orthorhombic space group P2 1 2 1 2 1 with Z ‫ס‬ 4 and unit cell dimensions a ‫ס‬ 7.6065( ), b ‫ס‬ 7.7599(5), and c ‫ס‬ 10.6054(7) A ˚. The structure of an isolated hydrogentartrate anion, (2R,2R)-[O 2 C(CHOH) 2 -CO 2 H] ‫מ‬ , was calculated at the semiempirical AM1 and PM3 levels of theory with a VSTO-3G* basis set and in addition ab initio at the self-consistent level of theory using a standard 6-31G(d,p) basis set (Non-SI units employed: kcal Ϸ 4.184 kJ, A ‫ס˚‬ 10 ‫01מ‬ m).

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