Zur quantenchemischen Behandlung von Kation-Amid-Solvatkomplexen

A comparison ofab initio calculations employing different basis sets with corresponding CNDO/2 results for the Li⁺/HCONH₂ complex shows that these methods lead to completely different energy surfaces for this system. Reduction of the basis set, even to the minimal size, does not bring about serious changes in the results of theab initio calculations, whereas in the semiempirical treatment some methodical errors seem to occur. When using however, theab initio minimum geometry the CNDO/2 calculations also give a qualitatively correct picture for the influence of the cation on the amide modecule.