The Dependence of Geminal Proton Spin-Spin Coupling Constants on Electron Delocalization in Molecules
✍ Scribed by Barfield, Michael; Grant, David M.
- Book ID
- 120984313
- Publisher
- American Chemical Society
- Year
- 1961
- Tongue
- English
- Weight
- 485 KB
- Volume
- 83
- Category
- Article
- ISSN
- 0002-7863
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📜 SIMILAR VOLUMES
A new method is shown to determine C,C spin coupling constants in C 2 symmetric molecules by using proton detection with gradient selected 2QHMBC. It is shown that the pulse sequence proposed distinguishes between symmetric and antisymmetric eigenfunctions of the AAXX spin system.
## Abstract We present calculations of indirect nuclear spin–spin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linear‐scaling techniques in the evaluation of the Coulomb and exchange‐cor