Difference between revisions of "Homolytic Bond Dissociation Energies"
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Homolytic bond dissociation energies or just bond dissociation energies (BDE) is a measure of a particular bond strength. For example, the BDE for the C-C bond in H<sub>3</sub>C-CH<sub>3</sub> --> CH<sub>3</sub>• + CH<sub>3</sub>• can be calculated using the following method: | Homolytic bond dissociation energies or just bond dissociation energies (BDE) is a measure of a particular bond strength. For example, the BDE for the C-C bond in H<sub>3</sub>C-CH<sub>3</sub> --> CH<sub>3</sub>• + CH<sub>3</sub>• can be calculated using the following method: | ||
| + | |||
| + | Using WebMO/Gaussian to calculate the Hf(H<sub>3</sub>C-CH<sub>3</sub>), returns the following: | ||
| + | :[[File:Screen Shot 2021-04-07 at 8.13.05 AM.png|400px]] | ||
| + | The energy is reported in units of Hartree, -79.2287548119 Hartree | ||
| + | |||
| + | Using WebMO/Gaussian to calculate the Hf(CH<sub>3</sub>•), returns the following: | ||
| + | :[[File:Screen Shot 2021-04-07 at 8.13.05 AM.png|400px]] | ||
| + | The energy is reported in units of Hartree, -39.5589916118 Hartree | ||
Revision as of 13:18, 7 April 2021
Homolytic bond dissociation energies or just bond dissociation energies (BDE) is a measure of a particular bond strength. For example, the BDE for the C-C bond in H3C-CH3 --> CH3• + CH3• can be calculated using the following method:
Using WebMO/Gaussian to calculate the Hf(H3C-CH3), returns the following:
The energy is reported in units of Hartree, -79.2287548119 Hartree
Using WebMO/Gaussian to calculate the Hf(CH3•), returns the following:
The energy is reported in units of Hartree, -39.5589916118 Hartree