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Theoretical study of the CH bond dissociation energies of CH4, C2H2, C2H4, and H2C2O

✍ Scribed by Charles W. Bauschlicher Jr.; Stephen R. Langhoff

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
554 KB
Volume
177
Category
Article
ISSN
0009-2614

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✦ Synopsis

The successive C-H bond dissociation energies of CH,, &Hz. C2H4, and H&O (ketene) are determined using large basis sets and a high level of correlation treatment. For CHI, C2H2, and C2H4 the computed values are in excellent agreement with experiment. Using our results we recommend 107.9 +2.0 and 96.7 i2.0 kcal/mol for the C-H bond dissociation energies (Do) of H&O and H&O, respectively.

📜 SIMILAR VOLUMES

The CH dissociation energy of C2H6
The CH dissociation energy of C2H6
✍ Charles W. Bauschlicher Jr.; Harry Partridge 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 429 KB

The C-H bond energy in C2H 6 is computed to be 99.76 \_+ 0.45 kcal/mol, which is in excellent agreement with the most recent experimental values. The calculation of the C-H bond energy by direct dissociation and by an isodesmic reaction is discussed.