Abstract
Semiempirical PM3 computations are reported for the {2}-gallium cryptand and {2}-gallium cryptates with three 2,6-bis(acetylaceto)pyridine ligands. Optimized “sparkles” are employed for the description of metal ion guests for which no PM3 parameters are available. Calculated structures agree well with available X-ray structures of the corresponding {2}-iron cryptates. The trend in the computed complexation energies of the guest metal ions, compared to solvent complexes, agrees with experimental findings: for experimentally known complexes, exothermic exchange is computed, while endothermic exchange is calculated for cryptates that could not be synthesized. In the case of lead, the predicted favorable cryptate formation subsequently was verified experimentally.
Article PDF
Similar content being viewed by others
Avoid common mistakes on your manuscript.
Author information
Authors and Affiliations
Electronic Supplementary Material
Rights and permissions
About this article
Cite this article
Puchta, R., Seitz, V., van Eikema Hommes, N. et al. Exploring {2}-Metallacryptands and {2}-Metallacryptates with Quantum Chemical Methods - When (not only) Computer Chemists’ Dreams Come True. J Mol Model 6, 126–132 (2000). https://doi.org/10.1007/s0089400060126
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s0089400060126