Cobalt 2,2 '-biimidazole complexes co-crystallised with di-acids - synthesis, structure and quantum chemical calculations
(2004) In CrystEngComm 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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/262504
- author
- Larsson, Krister LU and Ohrstrom, L
- organization
- publishing date
- 2004
- type
- Contribution to journal
- publication status
- published
- subject
- in
- CrystEngComm
- 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
- 2016-04-01 16:13:18
- date last changed
- 2022-01-28 18:12:10
@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 = {{CrystEngComm}},
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}},
doi = {{10.1039/b406518b}},
volume = {{6}},
year = {{2004}},
}