The x-ray structure determination and semiempirical PM3 calculations of 2,4,4,6,6-pentachloro-2-(piperidyl)cyclotri(phosphazene) |
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Authors: | David Adam,Thomas M. Klapö tke,Axel Schulz |
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Abstract: | The structure of 2,4,4,6,6-pentachloro-2-(piperidyl)-cyclotri(phosphazene) ( 1 ) was determined by single-crystal X-ray diffraction analysis. Compound 1 crystallizes in the orthorhombic space group Pbea with Z = 8 and unit cell dimensions a = 8.316(2), b = 17.261(3), and c = 22.007(4) Å. 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. 1 Non-SI units employed: 1 kcal≈︁4.184 kJ, 1 Å = 10−10 m since these units are still used in computational chemistry, we employed them throughout this article. © 1997 John Wiley & Sons, Inc. Heteroatom Chem 8: 283–286, 1997. |
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