THE X-RAY STRUCTURE DETERMINATION AND SEMIEMPIRICAL PM3 CALCULATIONS OF 6,6-PENTACHLORO-2-(PIPERIDYL)CYCLOTRI(PHOSPHAZENE)

Authors
ADAM D KLAPOTKE TM SCHULZ A
Citation
D. Adam et al., THE X-RAY STRUCTURE DETERMINATION AND SEMIEMPIRICAL PM3 CALCULATIONS OF 6,6-PENTACHLORO-2-(PIPERIDYL)CYCLOTRI(PHOSPHAZENE), Heteroatom chemistry, 8(3), 1997, pp. 283-286
Citations number
17
Categorie Soggetti
Chemistry
Journal title
Heteroatom chemistry → ACNP
ISSN journal
10427163
Volume
8
Issue
3
Year of publication
1997
Pages
283 - 286
Database
ISI
SICI code
1042-7163(1997)8:3<283:TXSDAS>2.0.ZU;2-K
Abstract
The structure of ,6-pentachloro-2-(piperidyl)-cyclotri(phosphazene) (1 ) was determined by single-crystal X-ray diffraction analysis. Compoun d 1 crystallizes in the orthorhombic space group P-bea with Z = 8 and unit cell dimensions a = 8.316(2), b = 17.261(3), and c = 22.007(4) An gstrom. The experimentally obtained structural parameters for compound 1 compare well with those calculated at the semiempirical PM3 level o f theory. These results give credence to the PM3-calculated structure of 6,6-pentnaazido-2-(piperidyl)cyclotri(phosphazene) (2) for which pr esently there are no experimental data available.dagger (C) 1997 John Wiley & Sons, Inc.