The effect of substituents on C-NO, bond energies was explored with high level calculations. Geometries for the compounds NO,-CXH,; X=H, F, OH, NH,, CH, and NO,-CH=Y, Y=O, CH, were optimized with the 3-21G basis set. Bond energies, calculated with full MP4/6-31G\* energies, were corrected to 298 K b
The CH3NO bond dissociation energy
β Scribed by L. Batt; R. T. Milne
- Publisher
- John Wiley and Sons
- Year
- 1973
- Tongue
- English
- Weight
- 166 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0538-8066
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β¦ Synopsis
Early estimates for the C-NO bond dissociation energy in nitrosomethane range from 30 to 57 kcal mole-' [1,2]. Values for D(R-NO) are important in relation to the inhibition, by nitric oxide, of the gas-phase pyrolysis of organic compounds [3,4]. Any nitric oxide inhibition scheme has to consider the ratio of the relative paths to redissociation and isomerization of the nitroso compound, formed by the combination of R and NO, for effective trapping. A convenient route for the determination of D(CH3-NO) is via AHrO(CH3NO) from the equilibrium (l,Z),
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