✦ LIBER ✦

Electrostatic bonding models: A test on group 1 and 2 metal complexes with H2O, NH3, H2S, PH3, and related ligands

✍ Scribed by Eric Magnusson

Publisher: John Wiley and Sons
Year: 1995
Tongue: English
Weight: 976 KB
Volume: 16
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540160809

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✦ Synopsis

Electrostatic models frequently proposed to describe ion-molecule interactions have been tested on the adducts formed by Group 1 and 2 cations with H20, NH,, H,S, PH,, their methyl analogs, and their anions. The results from the model calculations were compared with all-electron calculations (geometry optimized, MP2, TZP basis sets) carried out on adducts formed with Li', Na+, K+, Ca2+, and Mg2+. The electrostatic potential model was utilized in two ways: The attraction of the point charge was calculated with and without relaxation of the ligand. A third model allowed relaxation of the ligand but treated the cation as a frozen core. The final model was the crude point charge/point dipole approximation. At long range, the models satisfactorily track the effects on energy of gross changes in the ion-ligand interaction (monovalent versus divalent ions, neutral ligands versus anions, parent ligands versus methyl derivatives), but correlation at close range is poor, especially for binding by divalent cations. The hypothesis that the calculated strength of cation-dipole binding is dependent on calculated dipole moment could not be verified.

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