N. Gallegoplanas et Ma. Whitehead, COORDINATION OF THIA-CROWN ETHERS WITH NICKEL, COBALT, COPPER AND IRON - THE SIC-LSD-VWN-R METHOD, Journal of molecular structure. Theochem, 428, 1998, pp. 83-107
The self-interaction corrected local spin density with Vosko Wilks and
Nazair correlation and relativistic corrections within the self-consi
stent field iteration is applied to the coordination between the crown
-ether 18S6 and nickel, cobalt, copper and iron. The dibenzo 18S6 coor
dination compounds are also studied. (C) 1998 Elsevier Science B.V.