TY - JOUR
T1 - Synthesis and molecular dynamics studies of the new ditopic para-XYLYL containing macrocycle 2,5,8,17,20,23-hexathia[9,9]-p-cyclophane(p-S6). X-ray crystal structure of the dicopper(I) complex [Cu2(p-S6)(CH3CN)2] (BF4)2
AU - Escriche, Lluis
AU - Almajano, Maria Pilar
AU - Casabó, Jaume
AU - Teixidor, Francesc
AU - Lockhart, Joyce C.
AU - Forsyth, George A.
AU - Kivekäs, Raikko
AU - Sundberg, Markku
PY - 1996/9/6
Y1 - 1996/9/6
N2 - The synthesis of the macrocycle 2,5,8,17,20,23-hexathia[9,9]-p-cyclophane (p-S6) and its dicopper(I) complex [Cu2(p-S6)(CH3CN)2](BF4)2 are reported. The single crystal X-ray structure of the complex was determined and compared with related compounds. The structure shows a centrosymmetric cation with two tetrahedral copper(I) centres each coordinated to three S-donor atoms [Cu - S distances between 2.287(2) and 2.349(2) Å] of p-S6, and to one acetonitrile molecule [Cu - N = 1.897(6) Å], to give a NS3 environment around the metal ion. Molecular dynamics simulations show that p-S6 is a flexible macrocycle with no particular conformation strongly favoured. Copyright © 1996 Elsevier Science Ltd.
AB - The synthesis of the macrocycle 2,5,8,17,20,23-hexathia[9,9]-p-cyclophane (p-S6) and its dicopper(I) complex [Cu2(p-S6)(CH3CN)2](BF4)2 are reported. The single crystal X-ray structure of the complex was determined and compared with related compounds. The structure shows a centrosymmetric cation with two tetrahedral copper(I) centres each coordinated to three S-donor atoms [Cu - S distances between 2.287(2) and 2.349(2) Å] of p-S6, and to one acetonitrile molecule [Cu - N = 1.897(6) Å], to give a NS3 environment around the metal ion. Molecular dynamics simulations show that p-S6 is a flexible macrocycle with no particular conformation strongly favoured. Copyright © 1996 Elsevier Science Ltd.
U2 - 10.1016/0277-5387(96)00160-X
DO - 10.1016/0277-5387(96)00160-X
M3 - Article
VL - 15
SP - 4203
EP - 4209
IS - 23
ER -