Theoretical challenge to the X-ray structure determination of dichloronitronium ion ('inorganic phosgene') Cl2NO+
| Autor: | Wolfram Koch, Martin Brumm, Gernot Frenking |
|---|---|
| Rok vydání: | 1991 |
| Předmět: |
chemistry.chemical_classification
Electronic correlation Gaussian orbital X-ray General Physics and Astronomy Ion chemistry.chemical_compound chemistry Computational chemistry Ab initio quantum chemistry methods Physical chemistry Physical and Theoretical Chemistry Phosgene Total energy Inorganic compound |
| Zdroj: | Chemical Physics Letters. 182:310-314 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/0009-2614(91)80220-r |
| Popis: | Ab initio calculations predict that the N—O interatomic distance in Cl 2 NO + , 1 , is 1.16±0.03 A and suggest that the experimental value of 1.30–1.32 A obtained by X-ray structure determination is probably erroneous. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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