Journal of the American Chemical Society, Vol.126, No.2, 486-487, 2004
Quantum-chemical calculations for paramagnetic C-13 NMR chemical shifts of iron-bound cyanide ions of iron porphyrins in ground and low-lying excited states containing ferric (d(xy))(2)(d(xz,yz))(3) and (d(xy))(1)(d(xz,yz))(4) configurations