A new bioinorganic complex: EXAFS analysis and molecular modelling of a bis-CuBr2 complex of 6(A),6(B),6(D),6(E)-tetra-o-nicotinoyl-alpha-cyclodextrin

Authors
Selkti, M Nicolis, I Navaza, A
Citation
M. Selkti et al., A new bioinorganic complex: EXAFS analysis and molecular modelling of a bis-CuBr2 complex of 6(A),6(B),6(D),6(E)-tetra-o-nicotinoyl-alpha-cyclodextrin, J COORD CH, 47(4), 1999, pp. 541-549
Citations number
9
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
JOURNAL OF COORDINATION CHEMISTRY
ISSN journal
00958972 → ACNP
Volume
47
Issue
4
Year of publication
1999
Pages
541 - 549
Database
ISI
SICI code
0095-8972(1999)47:4<541:ANBCEA>2.0.ZU;2-6
Abstract
Chemically modified 6(A),6(B),6(D),6(E)-tetra-o-nicctinoyl-alpha-cyclodextr in forms a 1:2 complex with CuBr2. EXAFS analysis has been performed on thi s complex showing direct Cu-macrocycle coordination via the nicotinate grou ps. Two nitrogen and two bromide atoms are at an average distance of 1.99 a nd 2.46 Angstrom from the copper, respectively. A structural model has been built using molecular dynamics simulation, consistent with the EXAFS resul ts.