Non-Nuclear Attractor in a Molecular Compound under External Pressure

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  • Lai-Chin Wu
  • Cameron Jones, Monash Univ, Monash University, Sch Chem, Australia
  • Andreas Stasch, Monash Univ, Monash University, Sch Chem, Australia
  • James A. Platts, Cardiff Univ, Cardiff University, Sch Chem
  • ,
  • Jacob Overgaard

The dimeric magnesium(I) compound [{(DipNacnac)Mg}(2)] [1, DipNacnac = (DipNCMe)(2)CH, Dip = 2,6-diisopropylphenyl] has previously been shown to exhibit a non-nuclear attractor (NNA) between the two Mg atoms in the molecular ground state by both experimental and theoretical electron-density studies. To study the stability and characteristics of this topological entity, we have determined the molecular structure of 1 in the pressure range from 0.4 to 1.9 GPa by high-pressure single-crystal X-ray diffraction. The central Mg-Mg bond contracts significantly in this range to 97% of the value at ambient pressure and a temperature of 100 K. High-level single-point theoretical calculations with the resulting atomic coordinates show that the NNA is persistently present in the topology at all pressures and that the difference between the value of the electron density at the NNA and the Mg-NNA bond critical point (bcp) is close to a maximum at the Mg-Mg separation that is found experimentally.

Original languageEnglish
JournalEuropean Journal of Inorganic Chemistry
Issue32
Pages (from-to)5536-5540
Number of pages5
ISSN1434-1948
DOIs
Publication statusPublished - Nov 2014

    Research areas

  • Metal-metal interactions, Magnesium, High-pressure crystallography, Electron density, Density functional calculations, ELECTRON-DENSITY, CHARGE-DENSITY, CRYSTAL, RUBY

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