Correlation between photolysis rate constants of polycyclic aromatic hydrocarbons and frontier molecular orbital energy
✍ Scribed by J.W. Chen; L.R. Kong; C.M. Zhu; Q.G. Huang; L.S. Wang
- Book ID
- 116080851
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 616 KB
- Volume
- 33
- Category
- Article
- ISSN
- 0045-6535
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📜 SIMILAR VOLUMES
A Hammett analogous free energy relationship was found to exist between thermally induced carbonization rates (measured at 430°C) of polycyclic aromatic hydrocarbons and minimum values of Dewar localization energies as a reactivity index.
## Abstract A regression based model was developed to determine whether highest occupied molecular orbital (HOMO) energies, calculated using Kohn‐Sham orbital density functional theory (DFT), could be used to estimate the OH rate constants of hydrofluorocarbons (HFCs) and hydrofluoroethers (HFEs),