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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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✍ V. Galasso 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 350 KB

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

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## 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