A NEW BIOINORGANIC COMPLEX: EXAFS ANALYSIS AND MOLECULAR MODELLING OF A BIS-CuBr2 COMPLEX OF 6A,6B,6D,6E-TETRA-o-NICOTINOYL-α-CYCLODEXTRIN

Chemically modified 6 A ,6 B ,6 D ,6 E -tetra-o-nicotinoyl-α-cyclodextrin forms a 1:2 complex with CuBr 2 . EXAFS analysis has been performed on this complex showing direct Cu-macrocycle coordination via the nicotinate groups. Two nitrogen and two bromide atoms are at an average distance of 1.99 and 2.46 Å from the copper, respectively. A structural model has been built using molecular dynamics simulation, consistent with the EXAFS results.