A statistically relevant correlation between the reaction rate coefficient, koH , for the OH radical reaction with 161 organic compounds in the gas phase at 300 K, and the corresponding vertical ionisation energies Ei, v, reveals two classes of compounds: aromatics where -log(koH/cm3s -1) -~ 3/2 Ei,
✦ LIBER ✦
Predicting the abiotic degradability of organic pollutants in the troposphere
✍ Scribed by Hans Güsten
- Book ID
- 117251528
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 559 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0045-6535
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## Abstract A number of density functionals was utilized for the calculation of electron attachment free energy for nitrocompounds, quinones and azacyclic compounds. Different solvation models have been tested on the calculation of difference in free energies of solvation of oxidized and reduced fo