Classical and ab initio preparation of reliable structures for polymeric coordination compounds

Harald O. Jeschke, L. Andrea Salguero, Roser Valentí, Christian Buchsbaum, Martin U. Schmidt, Matthias Wagner

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


The detailed investigation of electronic and magnetic properties of polymeric coordination materials with accurate ab initio quantum mechanical methods is often computationally extremely demanding because of the large number of atoms in the unit cell. Moreover, usually the available structural data are insufficient or poorly determined, especially when the structure contains hydrogen atoms. In order to be able to perform controlled ab initio calculations on reliable structures, we use a two-step approach to systematically prepare model structures for polymeric coordination compound systems and to relax them to their equilibrium configuration. First, a structure is constructed on the basis of a crystallographic database and optimized by force field methods; in the second step, the structure is relaxed by ab initio quantum mechanical molecular dynamics. With this structure, we perform accurate electronic structure calculations. We will apply this procedure to a Fe(II) triazole compound and to a coordination polymer of Cu(II) ions with 2,5-bis(pyrazol-1-yl)-1,4-dihydroxybenzene.

Original languageEnglish
Pages (from-to)82-88
Number of pages7
JournalComptes Rendus Chimie
Issue number1-2
Publication statusPublished - Jan 2007
Externally publishedYes


  • Coordination polymer
  • Density functional theory
  • Structure optimization

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)


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