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![Measuring the Spin-Lattice Relaxation Magnetic Field Dependence of Hyperpolarized [1-13C]pyruvate](/_next/image?url=https%3A%2F%2Fcloudfront.jove.com%2FCDNSource%2Fteasers%2F59399.jpg&w=3840&q=50)
Measuring the Spin-Lattice Relaxation Magnetic Field Dependence of Hyperpolarized [1-13C]pyruvate
Published on: September 13, 2019
Stereochemical Dependences of 31P-13C Spin-Spin Coupling Constants of Heterocyclic Phosphines
Yuriy Y Rusakov1, Irina L Rusakova1, Sergei V Fedorov1
1A. E. Favorsky Irkutsk Institute of Chemistry , Siberian Branch of the Russian Academy of Sciences , Favorsky St. 1 , 664033 Irkutsk , Russian Federation.
Abstract:
Phosphorus-carbon spin-spin coupling constants in a series of salient heterocyclic phosphines were calculated at the SOPPA(MP2) level including evaluation of relativistic and solvent effects. A number of the locally dense basis set schemes were thoroughly investigated in terms of their accuracy versus computational demands. The most effective computational scheme was tested in a benchmark series to provide a very good correlation between 2JPC calculated at the SOPPA(MP2) level and experiment. A marked dihedral angle dependence of 2JPC was demonstrated, and this could be used in stereochemical studies of a wide series of organophosphorus compounds based on the phosphorus-carbon coupling constants.
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