Abstract
Six different ethylene-cyclobutane reaction pathways were studied by the CNDO/2/CI method with full geometry optimization. It was established that the geometries of the various intermediates and transition states stand well the comparison with the results of theab initio calculations. A new procedure is suggested for finding the saddle points on the reaction hypersurface. A new cis intermediate was found with no direct transition into the cyclobutane molecule.
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Dedicated to Prof.R. Gáspár on his 60th birthday
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Raksányi, K., Farkas, M., Fidy, J. et al. CNDO/2 calculations on the ethylenecyclobutane cycloaddition reaction. Acta Physica 51, 51–64 (1981). https://doi.org/10.1007/BF03155564
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DOI: https://doi.org/10.1007/BF03155564