Ab initio calculations and molecular mechanics (MM3) force field development for sulfonamide and its alkyl derivatives

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Sulfonamide and eight of its alkyl derivatives were studied with ab initio calculations ( gaussian 94) at the MP2/6–31 + G ∗ level of theory. Based on the theoretically calculated geometries and vibrational spectra, and on torsional energy profiles, MM3 force field parameters have been developed that accurately simulate the behavior of this class of compound. The Parameter Analysis and Refinement Toolkit System (PARTS) has been shown to provide a convenient approach for molecular mechanics parameterization and is used in this study to quickly generate MM3 parameters. Using this new set of parameters, MM3 reproduces well the ab initio results for all nine molecules within the training set in terms of both geometrical data and vibrational frequencies.