Molecular Mechanics Calculations on Chelates of Titanium(IV), Vanadium(IV/V), Copper(II), Nickel(II), Molybdenum(IV/V), Rhenium(IV/V) and Tin(IV) with Di- and Tridentate Ligands Using the New Extensible Systematic Force Field (ESFF)—An Empirical Study

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Abstract

Force field calculations were performed on a series of 27 transition metal complexes of titanium(IV), vanadium(IV/V), copper(II), nickel(II), molybdenum(IV/V), rhenium(IV/V), and tin(IV) with a broad variety of di- or tridentate ligands in order to find a reliable scheme for determining the molecular structure of such chelates with the new Extensible Systematic Force Field (ESFF). A good agreement between theoretical results and experimental data was achieved. In some cases an unspecific fitting of the force field was necessary.

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