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Lone-Pair Orientation Effect of an α-Oxygen Atom on (1)JCC NMR Spin-Spin Coupling Constants in o-Substituted Phenols.

Oscar E Taurian1, Rubén H Contreras1, Dora G De Kowalewski1

  • 1Department 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, Campinas, SP, Brazil.

Journal of Chemical Theory and Computation
|December 4, 2015
PubMed

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