Interaction of Ca2+ and Mg2+ with Ionophores Studied by Using a Pair-Potential Model Based on ab initio Calculations

✍ Scribed by Martin Welti; Ernö Pretsch; Enrico Clementi; Wilhelm Simon

• Publisher: John Wiley and Sons
• Year: 1982
• Tongue: German
• Weight: 559 KB
• Volume: 65
• Category: Article
• ISSN: 0018-019X
• DOI: 10.1002/hlca.19820650707

✦ Synopsis

Abstract

Atom pair potentials are obtained from ab initio SCF‐LCAO‐MO calculations for model complexes of Mg^2+^ and Ca^2+^ with N, N‐dimethylacetamide, and malonamide. The SCF‐LCAO‐MO interaction energies for 271 complexes of Mg^2+^ and 271 complexes of Ca^2+^ with these amides were fitted with a simple analytical potential by a least‐square procedure. Interaction energies and optimal ion locations obtained by pair‐potential calculations are compared with values obtained by ab initio calculations for some related amides. The application of the atom pair potentials to the structure of the Mg^2+^‐complex [MgCl^2^ (C^3^H^7^ON)^6^] of N‐ethylacetamide is discussed.