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Systematic ab Initio Study of 15 N− 15 N and 15 N− 1 H Spin−Spin Coupling Constants Across N−H + −N Hydrogen Bonds: Predicting N−N and N−H Coupling Constants and Relating Them to Hydrogen Bond Type

✍ Scribed by Del Bene, Janet E.; Elguero, José


Book ID
127067960
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
78 KB
Volume
110
Category
Article
ISSN
1089-5639

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15N,15N spin–spin coupling constants acr
✍ Janet E. Del Bene; S. Ajith Perera; Rodney J. Bartlett 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 140 KB

Predictive quantum chemical methods based upon coupled cluster theory of spin-spin coupling constants offer a direct tool to explore a variety of questions concerning the relationship between coupling constants and intermolecular distances, molecular orientation, changes in hybridization and related