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

Lluis Escriche; Maria Pilar Almajano; Jaume Casabó; Francesc Teixidor; Joyce C. Lockhart; George A. Forsyth; Raikko Kivekäs; Markku Sundberg

doi:10.1016/0277-5387(96)00160-X

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

Lluis Escriche, Maria Pilar Almajano, Jaume Casabó, Francesc Teixidor, Joyce C. Lockhart, George A. Forsyth, Raikko Kivekäs, Markku Sundberg

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

3 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	4203-4209
Journal	Polyhedron
Volume	15
Issue number	23
DOIs	https://doi.org/10.1016/0277-5387(96)00160-X
Publication status	Published - 6 Sep 1996

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Escriche, L., Almajano, M. P., Casabó, J., Teixidor, F., Lockhart, J. C., Forsyth, G. A., Kivekäs, R., & Sundberg, M. (1996). 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. Polyhedron, 15(23), 4203-4209. https://doi.org/10.1016/0277-5387(96)00160-X

Escriche, Lluis ; Almajano, Maria Pilar ; Casabó, Jaume ; Teixidor, Francesc ; Lockhart, Joyce C. ; Forsyth, George A. ; Kivekäs, Raikko ; Sundberg, Markku. / 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. In: Polyhedron. 1996 ; Vol. 15, No. 23. pp. 4203-4209.

@article{6dc24f2ca474460cb4783c13144f26f2,

title = "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",

abstract = "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) {\AA}] of p-S6, and to one acetonitrile molecule [Cu - N = 1.897(6) {\AA}], 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 {\textcopyright} 1996 Elsevier Science Ltd.",

author = "Lluis Escriche and Almajano, {Maria Pilar} and Jaume Casab{\'o} and Francesc Teixidor and Lockhart, {Joyce C.} and Forsyth, {George A.} and Raikko Kivek{\"a}s and Markku Sundberg",

year = "1996",

month = sep,

day = "6",

doi = "10.1016/0277-5387(96)00160-X",

language = "English",

volume = "15",

pages = "4203--4209",

number = "23",

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Escriche, L, Almajano, MP, Casabó, J, Teixidor, F, Lockhart, JC, Forsyth, GA, Kivekäs, R & Sundberg, M 1996, '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', Polyhedron, vol. 15, no. 23, pp. 4203-4209. https://doi.org/10.1016/0277-5387(96)00160-X

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. / Escriche, Lluis; Almajano, Maria Pilar; Casabó, Jaume; Teixidor, Francesc; Lockhart, Joyce C.; Forsyth, George A.; Kivekäs, Raikko; Sundberg, Markku.

In: Polyhedron, Vol. 15, No. 23, 06.09.1996, p. 4203-4209.

Research output: Contribution to journal › Article › Research › peer-review

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 -

Escriche L, Almajano MP, Casabó J, Teixidor F, Lockhart JC, Forsyth GA et al. 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. Polyhedron. 1996 Sep 6;15(23):4203-4209. https://doi.org/10.1016/0277-5387(96)00160-X