Lone-Pair Orientation Effect of an α-Oxygen Atom on 1JCC NMR Spin−Spin Coupling Constants in o-Substituted Phenols. Experimental and DFT Study-Reference-Cited by-同舟云学术

Lone-Pair Orientation Effect of an α-Oxygen Atom on 1JCC NMR Spin−Spin Coupling Constants in o-Substituted Phenols. Experimental and DFT Study

Published:2007-05-02 Issue:4 Volume:3 Page:1284-1294
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Taurian Oscar E.¹,Contreras Rubén H.¹,De Kowalewski Dora G.¹,Pérez Jorge E.¹,Tormena Cláudio F.¹

Affiliation:

1. Department of Physics, FCEFQyN, National University of Río Cuarto, Ruta Nacional No. 36, Km 601, 5800 Río Cuarto, Argentina, Physical Chemistry Section, School of Chemistry, Biochemistry and Pharmacy, National University of San Luis, Chacabuco and Pedernera, 5700 San Luis, Argentina, Department of Physics, FCEyN, University of Buenos Aires and CONICET, Ciudad Universitaria, Pab. 1, (C1428EHA) Buenos Aires, Argentina, and Chemistry Institute, State University of Campinas, CP 6154, CEP: 13084-971,...

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct7000396

Reference42 articles.

1. Carbon-carbon coupling constants: A compilation of data and a practical guide

2. Carbon-carbon coupling constants - a new guide in the stereochemistry of oximes

3. Effect of electron lone-pairs on nuclear spin-spin coupling constants

4. Structural applications of one-bond carboncarbon spin—spin coupling constants

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