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

Författare

  • Krister Larsson
  • L Ohrstrom

Summary, in English

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.

Publiceringsår

2004

Språk

Engelska

Sidor

354-359

Publikation/Tidskrift/Serie

CrystEngComm

Volym

6

Dokumenttyp

Artikel i tidskrift

Förlag

Royal Society of Chemistry

Ämne

  • Natural Sciences
  • Physical Sciences

Status

Published

ISBN/ISSN/Övrigt

  • ISSN: 1466-8033