Corpus ID: 24475844

Cu(II) in liquid ammonia: an approach by hybrid quantum-mechanical/molecular-mechanical molecular dynamics simulation.

@article{Schwenk2004CuIIIL,
  title={Cu(II) in liquid ammonia: an approach by hybrid quantum-mechanical/molecular-mechanical molecular dynamics simulation.},
  author={Christian F. Schwenk and Bernd M. Rode},
  journal={Chemphyschem : a European journal of chemical physics and physical chemistry},
  year={2004},
  volume={5 3},
  pages={
          342-8
        }
}
  • Christian F. Schwenk, Bernd M. Rode
  • Published 2004
  • Medicine
  • Chemphyschem : a European journal of chemical physics and physical chemistry
  • To investigate the solvation structure of the Cu(II) ion in liquid ammonia, ab initio quantum-mechanical/molecular-mechanical (QM/MM) molecular dynamics (MD) simulations were carried out at Hartree Fock (HF) and hybrid density functional theory (B3 LYP) levels. A sixfold-coordinated species was found to be predominant in the HF case whereas five- and sixfold-coordinated complexes were obtained in a ratio 2:1 from the B3 LYP simulation. In contrast to hydrated Cu(II), which exhibits a typical… CONTINUE READING