Thesis (Ph. D.)--University of Wisconsin--Madison, 1960. / Typescript. Vita. eContent provider-neutral record in process. Description based on print version record. Includes bibliographical references.

The hydrogenation of aromatic sulfonyl chloride to produce aromatic thiol is an important industrial reaction. The aromatic thiol is a critical intermediate in the production of many pharmaceuticals as well as several agrochemicals. Density Functional Theory (DFT), a quantum mechanical method, was used to investigate the new aromatic thiol production technology at the molecular level in aspects including reaction species adsorption and transition state determination. Plant design methods and economic analysis were performed to determine the economic feasibility of the new technology in the current specialty chemicals market. The quantum mechanical calculations showed that the molecules adsorbed to three simulated (100) Pd catalyst surfaces will preferentially move to configurations that are favorable for reaction progression. The calculations also show that the proposed reaction sequence by DuPont is the most feasible option despite the investigation into an alternative sequence that arose from molecular observations during calculations. Predicted activation energies (Ea) were in the range of 6.88 ? 38.1 kcal/mol which is comparable to the 14.58 kcal/mol determined experimentally by DuPont, and the differences between experimental and simulated values are easily explained. Plant design calculations show that a semi-batch reactor plant can easily produce 2MM lb of thiol/year, giving the owner of the plant an immediate 18% market share in the worldwide market of benzenethiol. Economic analysis shows that a grassroots plant construction is not currently an economically feasible option for corporate investment unless a source of cheap, skilled labor can be found in addition to a means of a 25% discount on certain raw material feed stocks. However, if both of these requirements can be fulfilled then new plant construction will have a payback time of 3.71 years based on the price of benzenethiol in the summer of 2007, $2.27/lb thiol.