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Analysis of Classical and Quantum Paths for Deprotonation of Methylamine by Methylamine Dehydrogenase

✍ Scribed by Kara E. Ranaghan ; Laura Masgrau ; Nigel S. Scrutton; Michael J. Sutcliffe; Adrian J. Mulholland

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
675 KB
Volume
8
Category
Article
ISSN
1439-4235

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Quantum vs. classical models of the nitr
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✍ Mehdi Mobli; Raymond J. Abraham 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 245 KB

## Abstract A model based on classical concepts is derived to describe the effect of the nitro group on proton chemical shifts. The calculated chemical shifts are then compared to __ab initio__ (GIAO) calculated chemical shifts. The accuracy of the two models is assessed using proton chemical shift