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The x-ray structure determination and semiempirical PM3 calculations of 2,4,4,6,6-pentachloro-2-(piperidyl)cyclotri(phosphazene)

✍ Scribed by David Adam; Thomas M. Klapötke; Axel Schulz

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 153 KB
Volume: 8
Category: Article
ISSN: 1042-7163
DOI: 10.1002/(sici)1098-1071(1997)8:3<283::aid-hc13>3.0.co;2-n

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✦ Synopsis

The structure of 2,4,4,6,6-pentachloro-2-(piperidyl)cyclotri(phosphazene) (1) was determined by singlecrystal X-ray diffraction analysis. Compound 1 crystallizes in the orthorhombic space group P bea with Z ‫ס‬ 8 and unit cell dimensions a ‫ס‬ 8.316(2), b ‫ס‬ 17.261(3), and c ‫ס‬ 22.007(4) A ˚. The experimentally obtained structural parameters for compound 1 compare well with those calculated at the semiempirical PM3 level of theory. These results give credence to the PM3-calculated structure of 2,4,4,6,6-pentaazido-2-(piperidyl)cyclotri(phosphazene) (2) for which presently there are no experimental data available.

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