Analysis of the Electronic Origin of the 1J CH Spin−Spin Coupling Trend in 1-X-Cyclopropanes: Experimental and DFT Study
✍ Scribed by Neto, Álvaro Cunha; Santos, Francisco P. dos; Contreras, Rubén H.; Rittner, Roberto; Tormena, Cláudio F.
- Book ID
- 127391622
- Publisher
- American Chemical Society
- Year
- 2008
- Tongue
- English
- Weight
- 69 KB
- Volume
- 112
- Category
- Article
- ISSN
- 1089-5639
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Ab initio calculations using the equations of motion approach are reported for 'J( 13C"C) of the bridgehead bond in [ 1.1.1 I-, 12.1.1 I-, [2.2.1 I-, [2.2.2]-, [3.2.1 ]-propellane, bicyclobutane, bicyclopentane, bicyclohexane and tetracyclopentane. The results give an overall picture of the influenc
## Abstract The main aim of this work is to compare the transmission mechanisms for the Fermi contact term of spin–spin couplings, SSCCs, in series 1‐X‐bicyclo[1.1.1]‐pentane, (1), and 1‐X‐3‐methylbicyclo[1.1.1]pentane, (2), and from that comparison to gain insight into some subtle aspects of the F