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Quantum-chemical studies of the consequences of one-electron oxidation and one-electron reduction for imidazole in the gas phase and water

✍ Scribed by Ewa D. Raczyńska

Book ID
118435246
Publisher
Elsevier
Year
2012
Tongue
English
Weight
271 KB
Volume
993
Category
Article
ISSN
2210-271X

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✍ Kathy L. Phillips; Stanley I. Sandler; Pei C. Chiu 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 202 KB

## Abstract Nitroaromatic compounds (NACs) are widespread environmental contaminants, and the one‐electron reduction potential (__E__) is an important parameter used in modeling their environmental fate. We have identified a method that is both accurate and efficient to predict __E__ values for NAC