Indirect nuclear spin-spin coupling constants 1J( 17O,13C) in derivatives of carbon dioxide and carbon monoxide - Density functional theory (DFT) calculations

Abstract

Calculations of spin-spin coupling constants 1J( 17O,13C) 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,13C) < 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,13C)] and that there are significant contributions from spin-dipole (SD) and paramagnetic spin-orbital (PSO) interactions.