The molecular geometry, vibrational frequencies, relative stabilities, and some thermodynamic properties of different isomers of the NaDyBr4 complex were determined by computation. We investigated, to our knowledge for the first time for such a complex, the possible effect of the partially filled 4f orbitals on the molecular properties of an MLnX4 complex by using a "small core" effective core potential of the Stuttgart group. The tridentate complex, with three Na-Br bridges, was found to be the ground-state structure with the bidentate one only about 4-6 kJ/mol higher in energy. The relative abundance of these isomers changes with temperature and at the high-temperature conditions of a metal halide lamp the bidentate isomer is the more abundant isomer.
|Original language||English (US)|
|Number of pages||9|
|State||Published - Mar 2006|
Bibliographical noteFunding Information:
Acknowledgement We are grateful to the Hungarian Research Fund (OTKA T037978) for the generous support of our research.
- Complex halides
- Molecular structure