CNDO/2 calculations on the ethylenecyclobutane cycloaddition reaction

Autor:	J. Fidy, K. Raksányi, I. Tarján, M. Farkas
Rok vydání:	1981
Předmět:	Physics Nuclear and High Energy Physics Energy minimization Molecular physics Cycloaddition Transition state Cyclobutane CNDO/2 chemistry.chemical_compound Hypersurface chemistry Saddle point Molecule Physics::Chemical Physics
Zdroj:	Acta Physica Academiae Scientiarum Hungaricae. 51:51-64
ISSN:	0001-6705
DOI:	10.1007/bf03155564
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::1387069776d56040cd480dcea2b785ff https://doi.org/10.1007/bf03155564 Zobrazit plný text záznamu Full text from SpringerLink