✦ LIBER ✦
Theoretical challenge to the X-ray structure determination of dichloronitronium ion (“inorganic phosgene”) Cl2NO+
✍ Scribed by Martin Brumm; Gernot Frenking; Wolfram Koch
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 381 KB
- Volume
- 182
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Ab initio calculations predict that the N-O interatomic distance in &NO+, 1, is I, 16 t 0.03 A and suggest that the experimental value of I .30-l .32 A obtained by X-ray structure determination is probably erroneous. ' To whom correspondence should be addressed. *' The calculations have been performed using the Convex and IBM versions ofthe program packages GAUSSIAN 86 and 90