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Cobalt 2,2 '-biimidazole complexes co-crystallised with di-acids - synthesis, structure and quantum chemical calculations

Larsson, Krister LU and Ohrstrom, L (2004) In Crysteengcomm 6. p.354-359
Abstract
The synthesis and crystal structure of [Co(Hbiim)(2)(H(2)biim)](2)(p-OOCC6H4COOH)(2).H2O (2) is presented. The cobalt(III) complexes are bridged by terephthalates and water molecules, giving a rare, five-fold interpenetrated, net built from 3-connected nodes. The vertex symbol (topology) of this net is determined to 4 122 122, 4 126, 12(4) 12(6) 12(6), or 4 12(2), 4 12(2), 12(3), using the Wellsian point symbol system. However, depending on the interpretation of the hydrogen bond pattern, this structure may also be interpreted as a single self-interpenetrating net via a water bridge. Quantum chemical calculations (DFT and semi-empirical methods) were used to investigate which is the more appropriate description by estimation of the... (More)
The synthesis and crystal structure of [Co(Hbiim)(2)(H(2)biim)](2)(p-OOCC6H4COOH)(2).H2O (2) is presented. The cobalt(III) complexes are bridged by terephthalates and water molecules, giving a rare, five-fold interpenetrated, net built from 3-connected nodes. The vertex symbol (topology) of this net is determined to 4 122 122, 4 126, 12(4) 12(6) 12(6), or 4 12(2), 4 12(2), 12(3), using the Wellsian point symbol system. However, depending on the interpretation of the hydrogen bond pattern, this structure may also be interpreted as a single self-interpenetrating net via a water bridge. Quantum chemical calculations (DFT and semi-empirical methods) were used to investigate which is the more appropriate description by estimation of the directional forces in the structure. This approach favours five interpenetrating nets. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Crysteengcomm
volume
6
pages
354 - 359
publisher
Royal Society of Chemistry
external identifiers
  • wos:000224843500002
  • scopus:16244418066
ISSN
1466-8033
DOI
10.1039/b406518b
language
English
LU publication?
yes
id
a67850ae-c2aa-4356-b055-6d44f18898a4 (old id 262504)
date added to LUP
2007-10-24 08:40:35
date last changed
2017-01-01 06:59:12
@article{a67850ae-c2aa-4356-b055-6d44f18898a4,
  abstract     = {The synthesis and crystal structure of [Co(Hbiim)(2)(H(2)biim)](2)(p-OOCC6H4COOH)(2).H2O (2) is presented. The cobalt(III) complexes are bridged by terephthalates and water molecules, giving a rare, five-fold interpenetrated, net built from 3-connected nodes. The vertex symbol (topology) of this net is determined to 4 122 122, 4 126, 12(4) 12(6) 12(6), or 4 12(2), 4 12(2), 12(3), using the Wellsian point symbol system. However, depending on the interpretation of the hydrogen bond pattern, this structure may also be interpreted as a single self-interpenetrating net via a water bridge. Quantum chemical calculations (DFT and semi-empirical methods) were used to investigate which is the more appropriate description by estimation of the directional forces in the structure. This approach favours five interpenetrating nets.},
  author       = {Larsson, Krister and Ohrstrom, L},
  issn         = {1466-8033},
  language     = {eng},
  pages        = {354--359},
  publisher    = {Royal Society of Chemistry},
  series       = {Crysteengcomm},
  title        = {Cobalt 2,2 '-biimidazole complexes co-crystallised with di-acids - synthesis, structure and quantum chemical calculations},
  url          = {http://dx.doi.org/10.1039/b406518b},
  volume       = {6},
  year         = {2004},
}