The NMR Pseudocontact Shift of Tetrahedral and Pseudo-Tetrahedral Complex of Cu(II)

The NMR dipolar shift in tetrahedral and tetragonally-distorted tetrahedral complexes for Cu(Ⅱ) has been calculated adopting nonmultipole expansion method. The exact solution of ΔB/B(ppm) is exactly in agreement with multipolar results when R, the distance between the paramagnetic ion and the nucleus, is larger than 0.2 nm. The major contribution to the dipolar shift arises from 1/R3 term but the other terms, 1/R5 and 1/R7, contribute significantly to the pseudocontact shift when R is shorter than 0.5 nm. The shift is mainly due to the 3d orbitals and sensitive to distortion parameters at short range of R.