Electronic Structure Laboratory

[Co2(mBDCA-5t)]2- cryptand

Density isosurface of [Co2(mBDCA-5t)]2-

First-principles molecular dynamics simulation of a dicobalt m-benzene dicarboxyamide-tertbutyl cryptand.

  • Qbox 1.62.5 http://qboxcode.org
  • PBE/GGA spin-polarized
  • SG15 ONCV potentials
  • Temperature 300K
  • Movie in gzip compressed xyz format: md678.xyz.gz (Duration 1.5 ps, 4.9 MB)

  • The synthesis of a similar cryptand is reported in

    G. E. Alliger et al, Inorg. Chem. 2010, 49, 3697--3699. http://dx.doi.org/10.1021/ic100395a