Energy cost of C–C bond compression
✍ Scribed by Igor Novak
- Book ID
- 113930182
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- French
- Weight
- 357 KB
- Volume
- 52
- Category
- Article
- ISSN
- 0040-4039
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📜 SIMILAR VOLUMES
In order to compare with recent accurate measurements, the carbon-hydrogen bond energy in formaldehyde has been calculated. Both electron correlation and extensively polarized basis sets are required to obtain satisfactory results. The most extensive computation predicts a CH bond energy of 85.4 kca
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It has been observed that one-bond 13C-13C coupling constants are almost invariant with C-C-C bond angles between tetrahedral and 127" for hydrocarbons where the central atom is a CH2 group. An empirical quadratic equation is obtained which relates lJCC with the internuclear C-C-C angle, '9. The rec