Force Field Calculations Structural Organic Chemistry

Ermer O (1976) Calculation of molecular properties using force fields. Application to organic chemistry. In Structure and bonding, vol 27. Springer, Berlin Heidelberg New York, pp 163-201... 

Altona, C., and Faber, D. H. Empirical Force Field Calculations. A Tool in Structural Organic Chemistry. 45, 1-38 (1974). 

The parameterization of a force field can be based on any type of experimental data that is directly related to the results available from molecular mechanics calculations, i. e., structures, nuclear vibrations or strain energies. Most of the force fields available, and this certainly is true for force fields used in coordination chemistry, are, at least partially, based on structural data. The Consistent Force Field (CFF)197,106,1071 is an example of a parameterization scheme where experimentally derived thermodynamic data (e. g., heats of formation) have been used to tune the force field. Such data is not readily available for large organic compounds or for coordination complexes. Also, spectroscopic data have only rarely been used for tuning of inorganic force field parameters113,74,1081. 

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