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Karplus Equation for (3)JHH Spin-Spin Couplings with Unusual (3)J(180°) < (3)J(0°) Relationship

R H Contreras1, R Suardíaz1, C Pérez1

  • 1Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and CONICET, Buenos Aires, Argentina, Departamento de Química Física, Facultad de Química, Universidad de la Habana, La Habana 10400, Cuba, and Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, 28049 Madrid, Spain.

Journal of Chemical Theory and Computation
|December 2, 2015
PubMed

Keywords:
NMR spectroscopyquantum chemical calculationsmolecular orbital interactionscomputational chemistry

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