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Zur quantenchemischen Behandlung von Kation-Amid-Solvatkomplexen

Quantum chemical treatment of cation-amide solvate complexes. A methodical comparison of ab initio calculations with a minimal basis set and semiempirical results

Methodischer Vergleich vonab initio-Berechnungen mit minimalem Basissatz und semiempirischen Verfahren

  • Anorganische, Struktur- und Physikalische Chemie
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Monatshefte für Chemie / Chemical Monthly Aims and scope Submit manuscript

Abstract

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.

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Authors and Affiliations

  1. Institut für Anorganische und Analytische Chemie der Universität, Innrain 52a, A-6020, Innsbruck, Österreich

    Bernd M. Rode

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  1. Bernd M. Rode
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Rode, B.M. Zur quantenchemischen Behandlung von Kation-Amid-Solvatkomplexen. Monatshefte für Chemie 106, 339–346 (1975). https://doi.org/10.1007/BF01150513

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  • DOI: https://doi.org/10.1007/BF01150513

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