Structural isomers of C2N+: a selected-ion flow tube study
| Autor: | Colin G. Freeman, D. J. Defrees, Murray J. McEwan, Simon Petrie, J. S. Knight, A. D. Mclean |
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| Rok vydání: | 1988 |
| Předmět: |
Models
Molecular Nitrogen Gaussian orbital Interstellar cloud Nitrous Oxide Branching (polymer chemistry) Biochemistry Catalysis Chemical kinetics Colloid and Surface Chemistry Reaction rate constant Isomerism Ammonia Ab initio quantum chemistry methods Computational chemistry Hydrogen Cyanide Nitriles Structural isomer Chemistry Temperature Water General Chemistry Carbon Dioxide Configuration interaction Carbon Oxygen Physical chemistry Methane Hydrogen |
| Zdroj: | Journal of the American Chemical Society. 110:5286-5290 |
| ISSN: | 1520-5126 0002-7863 |
| DOI: | 10.1021/ja00224a008 |
| Popis: | Reactivities of the structural isomers CCN(+) and CNC(+) were examined in a selected-ion flow tube at 300 + or - 5 K. The less reactive CNC(+) isomer was identified as the product of the reactions of C(+) + HCN and C(+) + C2N2; in these reactions only CNC(+) can be produced because of energy constraints. Rate coefficients and branching ratios are reported for the reactions of each isomer with H2, CH4, NH3, H2O, C2H2, HCN, N2, O2, N2O, and CO2. Ab initio calculations are presented for CCN(+) and CNC(+); a saddle point for the reaction CCN(+) yielding CNC(+) is calculated to be 195 kJ/mol above CNC(+). The results provide evidence that the more reactive CCN(+) isomer is unlikely to be present in measurable densities in interstellar clouds. |
| Databáze: | OpenAIRE |
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