Fragment-oriented design of catalysts based on the activation strain model§

Molecular Physics

Volumn 103, Issue 6-8, 2005, Pages 995-998

  Diefenbach, A ^a,b   De Jong, G Th ^c   Bickelhaupt, F M ^c  

^a PHILIPPS UNIVERSITY MARBURG   (Germany)

^b Sercon GmbH   (Germany)

^c VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATED BONDS; ACTIVATION STRAIN MODEL;

STEREOCHEMISTRY; STRAIN;

CATALYSTS;

EID: 23144439420     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970412331333546     Document Type: Article

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19. A negative activation energy does not imply the absence of any barrier. The reaction is still hampered by a barrier relative to the reactant complex and a statistical or entropic bottleneck associated with the decrease in the number of available quantum states as one goes from separate reactants to a more tightly bound transition state.
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21. (b) Extent of bond stretching in the TS: H-H: 85%, C-H: 47%, C-C: 26%, C-Cl: 9%.