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Interaction of Ca 2+ and Mg 2+ with Ionophores Studied by Using a Pair‐Potential Model Based on ab initio Calculations
Author(s) -
Welti Martin,
Pretsch Ernö,
Clementi Enrico,
Simon Wilhelm
Publication year - 1982
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19820650707
Subject(s) - chemistry , ab initio , ab initio quantum chemistry methods , linear combination of atomic orbitals , atom (system on chip) , computational chemistry , pair potential , crystallography , atomic physics , molecule , density functional theory , thermodynamics , physics , organic chemistry , basis set , computer science , embedded system
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.