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The calculation of the spin-spin coupling constants 1J( 31 P,≡ 13 C) of λ 3 -1-phosphaalkynes P≡C-R (R = H, Me,  t Bu, Ph, SiMe 3  and NMe 2 ) using density functional theory (DFT) have revealed a positive sign of this coupling constant in agreement with the experiment for P≡C- t Bu. The calculations have shown that the Fermi contact (FC) contribution to this coupling is negative [in contrast to FC for  1 J( 14 N,≡ 13 C) in the corresponding nitriles], and that the positive sign of  1 J( 31 P,≡ 13 C) is the result of significant contributions arising from spin-dipole (SD) and paramagnetic spin-orbital (PSO) terms. Coupling constants were also calculated for some representative λ3-phosphorus compounds containing two- and three-coordinate phosphorus, indicating the strong dependence of the FC term on the geometry at the phosphorus atom.

Density Functional Theory (DFT) Calculations of Indirect Nuclear Spin-Spin Coupling Constants 1J( 31 P, 13 C) in λ 3 -Phosphaalkynes