Hybrid functional study of the magnetism and electronic structure of a novel coordination polymer: [Cu(HF₂)(pyz)₂]BF₄

Middlemiss, D. S., Lawton, L. M., Morrison, C. A. and Wilson, C. C. (2008) Hybrid functional study of the magnetism and electronic structure of a novel coordination polymer: [Cu(HF₂)(pyz)₂]BF₄. Chemical Physics Letters, 459(1-6), pp. 119-123. (doi: 10.1016/j.cplett.2008.05.040)

Abstract

The magnetism and electronic structure of the novel hydrogen-bonded coordination polymer [Cu-II(HF2)(-pyz) (2)]BF4 (pyz = pyrazine) is investigated within a series of solid-state hybrid density functional calculations. The optimised crystal structures, strengths of the mu(1,4)-pyz- and weaker mu(1,3)-HF1-- mediated exchange couplings, spin density distributions and electronic densities-of-states are detailed and discussed. A quantum mechanical treatment of the proton motion in the HF2- ions yields no significant variation in magnetic properties. .

• Item Type: Articles
• Keywords: CENTERS COMPLEX COORDINATION CRYSTAL Crystal structure Crystal structures CRYSTAL-STRUCTURE CRYSTAL-STRUCTURES DENSITY density functional calculations DICYANAMIDE BRIDGES ELECTRONIC-STRUCTURE EXCHANGE HYBRID ION IONS magnetic properties MAGNETIC-PROPERTIES METAL ONE-DIMENSIONAL SYSTEMS PREDICTION PYRAZINE PYZ SOLID-STATE SPIN SPIN-DENSITY Structure
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Wilson, Professor Charles and Middlemiss, Dr Derek
• Authors: Middlemiss, D. S., Lawton, L. M., Morrison, C. A., and Wilson, C. C.
• College/School: College of Science and Engineering > School of Chemistry
• Journal Name: Chemical Physics Letters
• ISSN: 0009-2614