Chemistry of carbonyl sulfide. Final report, July 1, 1984-June 30, 1985. [Spectra of reaction products of OCS with the ene reaction substrate--methylenecyclohexane]

The preparation, characterization and reactivity of carbonyl sulfide (OCS) and its metal complexes continues to be a major objective of this research. The reactions of metallic compounds with the OCS are directed towards developing efficient regioselective oxidative addition reactions. Present efforts are concentrated on the use of OCS in carbon-carbon bond-forming reactions in the presence of aluminum catalysts. Calculations directed towards an understanding of bonding and reactivity of OCS with transition metals have focused on Ti, Ni, Pt, and Pd (OCS) complexes. Another objective of this research project was preparation of lanthanide monothiocarbamate complexes and examination of the properties of the substances. Additional results are now available for the reaction of OCS with the ene reaction substrate--methylenecyclohexane catalyzed by diethylaluminum chloride. A set of complete spectral data is provided for these reaction products, including high-resolution electron impact mass spectral data, low-resolution chemical ionization mass spectral data, both /sup 1/H and /sup 13/C FT-NMR spectral data, and FT-infrared spectral data. Ab initio effective core potential calculations on the systems Ti(OCS), Ni(OCS), and Pt(OCS) have been completed. Ab initio all-electron calculations on the systems Ti(OCS), Ni(OCS), and TiH/sub 4/(OCS) have been completed. Optimum and equilibrium structures, as well as electron distributions, havemore » been obtained in all cases. Major program modifications, including the addition of an effective core potential prgram modifications, including the addition of an effective core potntial program allowing both relativistic and non-relativistic calculations on elements up through the third transition metal series, have been completed. 4 refs., 6 tabs.« less