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Effect of crystal packing on the structures of polymeric metallocenes

Dinnebier, R E; van Smaalen, S; Olbrich, F and Carlson, Stefan LU (2005) In Inorganic Chemistry 44(4). p.964-968
Abstract
The pressure dependencies of the crystal structures of the polymeric metallocenes lithium cyclopentadienide (LiCp) and potassium cyclopentadienide (KCp) have been determined by synchrotron X-ray powder diffraction. The decrease of the volume of LiCp by 34% up to a pressure of p = 12.2 GPa and of KCp by 23% at p = 5.3 GPa as well as the bulk moduli of K = 7.7 GPa for LiCp and 4.9 GPa for KCp indicate a high compressibility for these compounds. The crystal structures of KCp have been determined up to p = 3.9 GPa. An increase of the bend angle is found from 450 at P = 0 GPa up to 510 at p = 3.9 GPa. This variation is completely explained by a model invoking attractive K+ Cp- interaction and repulsive nonbonded carbon-carbon interactions. It... (More)
The pressure dependencies of the crystal structures of the polymeric metallocenes lithium cyclopentadienide (LiCp) and potassium cyclopentadienide (KCp) have been determined by synchrotron X-ray powder diffraction. The decrease of the volume of LiCp by 34% up to a pressure of p = 12.2 GPa and of KCp by 23% at p = 5.3 GPa as well as the bulk moduli of K = 7.7 GPa for LiCp and 4.9 GPa for KCp indicate a high compressibility for these compounds. The crystal structures of KCp have been determined up to p = 3.9 GPa. An increase of the bend angle is found from 450 at P = 0 GPa up to 510 at p = 3.9 GPa. This variation is completely explained by a model invoking attractive K+ Cp- interaction and repulsive nonbonded carbon-carbon interactions. It is proposed that the bend angle in the polymeric alkali metal metallocenes is the result of the optimization of the crystal packing. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Inorganic Chemistry
volume
44
issue
4
pages
964 - 968
publisher
The American Chemical Society
external identifiers
  • wos:000227172200035
  • pmid:15859275
  • scopus:13844253627
ISSN
1520-510X
DOI
10.1021/ic049214y
language
English
LU publication?
yes
id
bd4276fd-79bf-43d3-9cc0-06d74a0be543 (old id 251898)
date added to LUP
2007-08-10 11:36:10
date last changed
2017-01-01 05:07:29
@article{bd4276fd-79bf-43d3-9cc0-06d74a0be543,
  abstract     = {The pressure dependencies of the crystal structures of the polymeric metallocenes lithium cyclopentadienide (LiCp) and potassium cyclopentadienide (KCp) have been determined by synchrotron X-ray powder diffraction. The decrease of the volume of LiCp by 34% up to a pressure of p = 12.2 GPa and of KCp by 23% at p = 5.3 GPa as well as the bulk moduli of K = 7.7 GPa for LiCp and 4.9 GPa for KCp indicate a high compressibility for these compounds. The crystal structures of KCp have been determined up to p = 3.9 GPa. An increase of the bend angle is found from 450 at P = 0 GPa up to 510 at p = 3.9 GPa. This variation is completely explained by a model invoking attractive K+ Cp- interaction and repulsive nonbonded carbon-carbon interactions. It is proposed that the bend angle in the polymeric alkali metal metallocenes is the result of the optimization of the crystal packing.},
  author       = {Dinnebier, R E and van Smaalen, S and Olbrich, F and Carlson, Stefan},
  issn         = {1520-510X},
  language     = {eng},
  number       = {4},
  pages        = {964--968},
  publisher    = {The American Chemical Society},
  series       = {Inorganic Chemistry},
  title        = {Effect of crystal packing on the structures of polymeric metallocenes},
  url          = {http://dx.doi.org/10.1021/ic049214y},
  volume       = {44},
  year         = {2005},
}