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Calculations of spin-spin coupling constants  1 J( 17 O, 13 C) in carbon dioxide (1) carbon monoxide (2) and several derivatives using density functional theory (DFT) have been carried out. This coupling constant possesses a positive sign [reduced coupling constant  1 K( 17 O, 13 C)&lt;0] except for the parent acylium cation [H-CO] +  (4a). It is shown that the Fermi contact term (FC) is positive [&lt; 0 for  1 K( 17 O, 13 C)] and that there are significant contributions from spin-dipole (SD) and paramagnetic spin-orbital (PSO) interactions

zeitschrift für naturforschung b

Indirect Nuclear Spin-Spin Coupling Constants  1 J( 17 O, 13 C) in Derivatives of Carbon Dioxide and Carbon Monoxide – Density Functional Theory (DFT) Calculations