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Extended nonperturbational calculation of the resonance shift in semi-classical and quantum approaches

✍ Scribed by G. Oliver

Book ID
112892394
Publisher
Società Italiana di Fisica
Year
1974
Weight
142 KB
Volume
10
Category
Article
ISSN
0375-930X

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Quantum vs. classical models of the nitr
Quantum vs. classical models of the nitro group for proton chemical shift calculations and conformational analysis
✍ 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