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The structure of potassium hydrogentartrate: A combined X-ray, semiempirical, and ab initio study (1998)

Klapötke, Thomas M. ; White, Peter S.

New York, NY [u.a.] : Wiley-Blackwell

Heteroatom Chemistry 9 (1998), S. 307-310

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Details

ISSN: 1042-7163

Schlagwort(e): Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: Single crystals of potassium hydrogentartrate, (2R,2R)-KO2C(CHOH)2CO2H, 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)-KO2C(CHOH)2CO2H crystallizes in the orthorhombic space group P212121 with Z = 4 and unit cell dimensions a = 7.6065(5), b = 7.7599(5), and c = 10.6054(7) Å. The structure of an isolatedhydrogentartrate anion, (2R,2R)-[O2C(CHOH)2-CO2H]-, 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 ≈ 4.184 kJ, Å = 10-10 m).© 1998 John Wiley & Sons, Inc. Heteroatom Chem 9:307-310, 1998

Zusätzliches Material: 2 Ill.

Materialart: Digitale Medien

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