The halogen effect on the 13C NMR chemical shift in substituted benzenes

Author:

V. Viesser Renan1234ORCID,Ducati Lucas C.5674ORCID,Tormena Cláudio F.1234ORCID,Autschbach Jochen89101112ORCID

Affiliation:

1. Institute of Chemistry

2. University of Campinas – UNICAMP

3. Campinas

4. Brazil

5. Department of Fundamental Chemistry Institute of Chemistry

6. University of São Paulo

7. São Paulo

8. Department of Chemistry

9. University at Buffalo

10. State University of New York

11. Buffalo

12. USA

Abstract

X (F, Cl, Br, I) and R (NH2, NO2) group effects on 13C NMR chemical shifts are explained by π and σ orbitals, respectively.

Funder

National Science Foundation

Fundação de Amparo à Pesquisa do Estado de São Paulo

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference39 articles.

1. M. H. Levitt , Spin dynamics: Basics of nuclear magnetic resonance , John Wiley & Sons , Chichester , 2nd edn, 2008

2. Tensors and rotations in NMR

3. N. E. Jacobsen , NMR Spectroscopy Explained: Simplified Theory, Applications and Examples for Organic Chemistry and Structural Biology , John Wiley & Sons , Hoboken, USA , 2007

4. J. H. Simpson , Organic Structure Determination Using 2-D NMR Spectroscopy , Elsevier , Burlington , 2008

5. J. Clayden , N.Greevs , S.Warren and P.Wothers , Organic Chemistry , Oxford University Press , New York , 1st edn, 2000

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