Indirect Nuclear Spin-Spin Coupling Constants 1J(17O,13C) in Derivatives of Carbon Dioxide and Carbon Monoxide – Density Functional Theory (DFT) Calculations
نویسنده
چکیده
Calculations of spin-spin coupling constants 1J(17O,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 1K(17O,13 C)< 0] except for the parent acylium cation [H-CO]+ (4a). It is shown that the Fermi contact term (FC) is positive [< 0 for 1K(17O,13 C)] and that there are significant contributions from spin-dipole (SD) and paramagnetic spin-orbital (PSO) interactions.
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