Analysis of Canonical Molecular Orbitals to Identify Fermi Contact Coupling Pathways. 1. Through-Space Transmission by Overlap of 31P Lone Pairs-Reference-Cited by-同舟云学术

Analysis of Canonical Molecular Orbitals to Identify Fermi Contact Coupling Pathways. 1. Through-Space Transmission by Overlap of 31P Lone Pairs

Published:2009-11-20 Issue:2 Volume:114 Page:1044-1051
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Contreras Rubén H.¹,Gotelli Gustavo¹,Ducati Lucas C.¹,Barbosa Thais M.¹,Tormena Cláudio F.¹

Affiliation:

1. Department of Physics, FCEyN, University of Buenos Aires, and CONICET, Buenos Aires, Argentina, Department of Pharmaceutical Technology, FFyB, University of Buenos Aires, Buenos Aires, Argentina, and Organic Chemistry Department, Chemistry Institute, University of Campinas, P.O. Box 6154, 13084-971 Campinas, São Paulo, Brazil

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp908970f

Reference57 articles.

1. Electron Coupled Interactions between Nuclear Spins in Molecules

2. Nuclear spin–spin coupling density functions and the Fermi hole

3. Fluorine−Fluorine Spin−Spin Coupling Constants in Aromatic Compounds: Correlations with the Delocalization Index and with the Internuclear Separation

4. Transmission mechanisms of NMR long-range J(13C,19F) scalar couplings in 1-F,4-X-cubanes: a DFT and experimental study

5. The effect of carbonyl group in the asymmetry of3, 4JCH coupling constants in norbornanones

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