Croatica Chemica Acta, Vol. 56 No. 2, 1983.
Original scientific paper
SCF-Calculations as Tool to Interprete Reaction Pathes - The Cases of C02 Loss from Ionized ClCH2-COOCH3 and C2H4 Loss from Ionized (CH3)2N-COCH2X
Gernot Frenking
; Institut fur Organische Chemie, Technische Universitat Berlin, Strasse des 17. Juni 135, D-1000 Berlin 12, W.-Germany
Helmut Schwarz
; Institut fur Organische Chemie, Technische Universitat Berlin, Strasse des 17. Juni 135, D-1000 Berlin 12, W.-Germany
Abstract
The localization of transition states as saddle points having
one negative eigenvalue of the force-constant matrix provides
important informations on the energy hyperface of chemical reactions.
It can be used for determining the reaction path of unusual
experimental results and is demonstrated for the title reactions.
Keywords
Hrčak ID:
194223
URI
Publication date:
30.6.1983.
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